5 CFR 330.102 - Federal employment information.

Code of Federal Regulations, 2011 CFR

2011-01-01

... must notify OPM promptly of: (A) Open competitive examinations; (B) Vacancies in the competitive... list of agency vacancy announcements for positions in the competitive service. Under § 330.707 of this chapter, agencies must notify OPM promptly of competitive service vacancies to be filled for more than 120...

Adsorption Study of a Water Molecule on Vacancy-Defected Nonpolar CdS Surfaces

PubMed Central

2017-01-01

A detailed understanding of the water–semiconductor interface is of major importance for elucidating the molecular interactions at the photocatalyst’s surface. Here, we studied the effect of vacancy defects on the adsorption of a water molecule on the (101̅0) and (112̅0) CdS surfaces, using spin-polarized density functional theory. We observed that the local spin polarization did not persist for most of the cationic vacancies on the surfaces, unlike in bulk, owing to surface reconstructions caused by displaced S atoms. This result suggests that cationic vacancies on these surfaces may not be the leading cause of the experimentally observed magnetism in CdS nanostructures. The surface vacancies are predominantly nonmagnetic except for one case, where a magnetic cationic vacancy is relatively stable due to constraints posed by the (101̅0) surface geometry. At this particular magnetic defect site, we found a very strong interaction with the H2O molecule leading to a case of chemisorption, where the local spin polarization vanishes concurrently. At the same defect site, adsorption of an O2 molecule was also simulated, and the results were found to be consistent with experimental electron paramagnetic resonance findings for powdered CdS. The anion vacancies on these surfaces were always found to be nonmagnetic and did not affect the water adsorption at these surfaces. PMID:28539988

New Zealand veterinarians--demography, remuneration and vacancies.

PubMed

Jackson, R; Goodwin, K A; Perkins, N R; Roddick, J

2004-08-01

To determine levels of remuneration for veterinarians in New Zealand, to examine associations between putative explanatory factors and gross annual remuneration, and to quantify the type and prevalence of vacant positions. A postal survey to 486 identifiable clinical practices and 53 identifiable organisations that employ veterinarians was used to gather data for the 2-month period of December 2001 to January 2002. Data were produced for 972 veterinarians (367 females and 605 males) working in 325 clinical practices, and 299 veterinarians (88 females and 211 males) employed by 32 organisations. Median levels of gross annual remuneration for assistants, partners/ shareholders and sole owners working >/=5 days per week in clinical practice were NZ$60,000, $90,000 and $75,000, respectively, and for veterinarians in organisations, irrespective of number of days per week worked, was $68,000. Pay rates increased linearly as the number of years since graduation increased for all clinicians and with increasing age for veterinarians in organisations. Full-time assistants were likely to be paid more if the practice was rural rather than urban in location, if they were males, and if administrative duties were part of the job. The same factors, except for sex, were significant for remuneration for owners and partners/shareholders working full-time. Their remuneration tended to be higher if the practice was involved with either dairy or deer work but decreased as the number of animal species serviced increased and if they worked >5 days per week. Part-time female veterinarians were generally paid more than male counterparts. Male veterinarians working in organisations were generally paid about 8% more than their female colleagues. Veterinarians in organisations involved with administration at a head office were generally better paid than those without administrative duties. Pay rates were, on the whole, better in private organisations than in universities, state-owned enterprises, government-operated and other types of organisations About 50% of all services provided by clinical practices were directed to small animals, 27% to dairy cattle and about 10%, 6% and 3% to horses, sheep and beef cattle, and deer, respectively. About 31% of veterinarians worked solely with small animals but most had multiple species workloads. Of the 325 respondent practices, 98 reported vacancies for 119 veterinarians, of which 79 were full-time, 27 part-time and 12 locum positions. Of the 32 respondent organisations, seven reported vacancies for 16 mostly full-time positions. Farmer owned co-operative practices were less likely than privately owned practices to have full-time vacant positions. The only factor identified as influencing part-time vacancies in clinical practices was hourly pay rate. Vacancies occurred randomly across practices, irrespective of location, and there was no indication of greater demand for services for any particular species. The odds of a vacancy in organisations was lower for state-owned enterprises and private organisations than for government organisations (odds ratios (OR)=0.14 and 0.18, respectively). Relatively more females than males worked part-time and 23% of all assistants in clinical practice worked part-time. Sex made a significant difference to gross remuneration for full-time assistants in clinical practice and for veterinarians employed by private or government organisations. In both situations, males were generally better paid than females. Female part-time assistants and partners/shareholders or sole owners in clinical practice were generally better rewarded than their male counterparts. Sex had no effect on remuneration levels for owners/ partners working full-time in clinical practices. The study confirmed a serious shortage of veterinarians in New Zealand. The probability of a vacancy occurring in farmer owned co-operative ('club') practices was lower than in private practices. Vacancies were distributed randomly among rural, urban and rural/urban practices with no evidence of rural practices being more severely affected than urban or rural/urban practices.

Strain effects on oxygen vacancy energetics in KTaO 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xi, Jianqi; Xu, Haixuan; Zhang, Yanwen

Due to lattice mismatch between epitaxial films and substrates, in-plane strain fields are produced in the thin films, with accompanying structural distortions, and ion implantation can be used to controllably engineer the strain throughout the film. Because of the strain profile, local defect energetics are changed. In this study, the effects of in-plane strain fields on the formation and migration of oxygen vacancies in KTaO 3 are investigated using first-principles calculations. In particular, the doubly positive charged oxygen vacancy (V 2+O) is studied, which is considered to be the main charge state of the oxygen vacancy in KTaO 3. Wemore » find that the formation energies for oxygen vacancies are sensitive to in-plane strain and oxygen position. The local atomic configuration is identified, and strong relaxation of local defect structure is mainly responsible for the formation characteristics of these oxygen vacancies. Based on the computational results, formation-dependent site preferences for oxygen vacancies are expected to occur under epitaxial strain, which can result in orders of magnitude differences in equilibrium vacancy concentrations on different oxygen sites. In addition, all possible migration pathways, including intra- and inter-plane diffusions, are considered. In contrast to the strain-enhanced intra-plane diffusion, the diffusion in the direction normal to the strained plane is impeded under the epitaxial strain field. Lastly, these anisotropic diffusion processes can further enhance site preferences.« less

Strain effects on oxygen vacancy energetics in KTaO 3

DOE PAGES

Xi, Jianqi; Xu, Haixuan; Zhang, Yanwen; ...

2017-02-07

Due to lattice mismatch between epitaxial films and substrates, in-plane strain fields are produced in the thin films, with accompanying structural distortions, and ion implantation can be used to controllably engineer the strain throughout the film. Because of the strain profile, local defect energetics are changed. In this study, the effects of in-plane strain fields on the formation and migration of oxygen vacancies in KTaO 3 are investigated using first-principles calculations. In particular, the doubly positive charged oxygen vacancy (V 2+O) is studied, which is considered to be the main charge state of the oxygen vacancy in KTaO 3. Wemore » find that the formation energies for oxygen vacancies are sensitive to in-plane strain and oxygen position. The local atomic configuration is identified, and strong relaxation of local defect structure is mainly responsible for the formation characteristics of these oxygen vacancies. Based on the computational results, formation-dependent site preferences for oxygen vacancies are expected to occur under epitaxial strain, which can result in orders of magnitude differences in equilibrium vacancy concentrations on different oxygen sites. In addition, all possible migration pathways, including intra- and inter-plane diffusions, are considered. In contrast to the strain-enhanced intra-plane diffusion, the diffusion in the direction normal to the strained plane is impeded under the epitaxial strain field. Lastly, these anisotropic diffusion processes can further enhance site preferences.« less

Formation of VP-Zn complexes in bulk InP(Zn) by migration of P vacancies from the (110) surface

NASA Astrophysics Data System (ADS)

Slotte, J.; Saarinen, K.; Ebert, Ph.

2006-05-01

We apply a combination of positron annihilation spectroscopy and scanning tunneling microscopy to show that thermally generated P vacancies diffuse from the InP surface toward the bulk. The defect observed in the bulk can be identified as a complex consisting of a P vacancy and a Zn impurity. We infer that this pair is formed when the diffusing positive P vacancy is trapped at the Zn dopant. A rough estimate for the migration energy of the P vacancy results in a value of 1.3eV .

Influence of vacancy defect on surface feature and adsorption of Cs on GaN(0001) surface.

PubMed

Ji, Yanjun; Du, Yujie; Wang, Meishan

2014-01-01

The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at B(Ga) site on N vacancy defect surface. The E(ads) of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable.

Influence of Vacancy Defect on Surface Feature and Adsorption of Cs on GaN(0001) Surface

PubMed Central

Ji, Yanjun; Du, Yujie; Wang, Meishan

2014-01-01

The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at BGa site on N vacancy defect surface. The E ads of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable. PMID:25126599

Benefits and work-schedule options in hospital pharmacy practice.

PubMed

Gaither, C A; Mason, N A; Diokno, D A; Hoffman, E J

1994-03-15

Hospital pharmacy directors were surveyed to determine whether their departments offered specific family-related benefits and work-schedule options and how their attitudes about these options compared with those of female hospital pharmacists. Questionnaires were mailed to 300 randomly selected hospital pharmacy directors to collect the following information: vacancy rates and male:female ratios in hospital pharmacy positions, which of 13 selected benefits and work-schedule options were offered, barriers that prevented the other options from being offered, and attitudes about the listed options. The options included in the survey were selected because they represent ways of balancing home and work (e.g., maternity leave, job sharing, day care). The pharmacy directors' responses were compared with those from a similar survey of female hospital pharmacists. The usable response rate was 50.3%. Position vacancy rates ranged from 5.5% for directors to 35.8% for clinical supervisors. All full-time positions had an even distribution of men and women except for director and assistant or associate director positions. Of 13 options, only maternity leave, part-time schedules, and flexible schedules were offered by more than half of the hospitals. These three were also the only listed options that the respondents considered important in recruiting and retaining pharmacists. Barriers to offering other options included the perception that current benefits and work-schedule options were adequate, lack of staff coverage, lack of funds, and the perception that some positions are not compatible with alternative schedules. Respondents' ratings of the importance of the listed benefits and work-schedule options were significantly lower than ratings given by female hospital pharmacists in a separate survey.(ABSTRACT TRUNCATED AT 250 WORDS)

Oxygen Migration and Local Structural Changes with Schottky Defects in Pure Zirconium Oxide Crystals

NASA Astrophysics Data System (ADS)

Terada, Yayoi; Mohri, Tetsuo

2018-05-01

By employing the Buckingham potential, we performed classical molecular-dynamics computer simulations at constant pressure and temperature for a pure ZrO2 crystal without any vacancies and for a pure ZrO2 crystal containing zirconium vacancies and oxygen vacancies. We examined the positions of atoms and vacancies in the steady state, and we investigated the migration behavior of atoms and the local structure of vacancies of the pure ZrO2 crystal. We found that Schottky defects (aggregates consisting of one zirconium vacancy with an effective charge of -4 and two oxygen vacancies each with an effective charge of +2 to maintain charge neutrality) are the main defects formed in the steady state in cubic ZrO2, and that oxygen migration occurs through a mechanism involving vacancies on the oxygen sublattice near such defects. We also found that several oxygen atoms near each defect are displaced far from the sublattice site and induce oxygen migration.

Vacancy–Vacancy Interaction Induced Oxygen Diffusivity Enhancement in Undoped Nonstoichiometric Ceria

DOE PAGES

Yuan, Fenglin; Zhang, Yanwen; Weber, William J.

2015-05-19

In this paper, molecular dynamics simulations and molecular static calculations have been used to systematically study oxygen vacancy transport in undoped nonstoichiometric ceria. A strong oxygen diffusivity enhancement appears in the vacancy concentration range of 2–4% over the temperature range from 1000 to 2000 K. An Arrhenius ion diffusion mechanism by vacancy hopping along the (100) direction is unambiguously identified, and an increasing trend of both the oxygen migration barrier and the prefactor with increasing vacancy concentration is observed. Within the framework of classical diffusion theory, a weak concentration dependence of the prefactor in oxygen vacancy migration is shown tomore » be crucial for explaining the unusual fast oxygen ion migration in the low concentration range and consequently the appearance of a maximum in oxygen diffusivity. Finally, a representative (100) direction interaction model is constructed to identify long-range vacancy–vacancy interaction as the structural origin of the positive correlation between oxygen migration barrier and vacancy concentration.« less

Role of defects in ferromagnetism in Zn1-xCoxO : A hybrid density-functional study

NASA Astrophysics Data System (ADS)

Patterson, C. H.

2006-10-01

Experimental studies of Zn1-xCoxO as thin films or nanocrystals have found ferromagnetism and Curie temperatures above room temperature and that p - or n -type doping of Zn1-xCoxO can change its magnetic state. Bulk Zn1-xCoxO with a low defect density and x in the range used in experimental thin-film studies exhibits ferromagnetism only at very low temperatures. Therefore defects in thin-film samples or nanocrystals may play an important role in promoting magnetic interactions between Co ions in Zn1-xCoxO . The mechanism of exchange coupling induced by defect states is considered and compared to a model for ferromagnetism in dilute magnetic semiconductors [T. Dietl , Science 287, 1019 (2000)]. The electronic structures of Co substituted for Zn in ZnO, Zn, and O vacancies, substituted N, and interstitial Zn in ZnO were calculated using the B3LYP hybrid density functional in a supercell. The B3LYP functional predicts a band gap of 3.34eV for bulk ZnO, close to the experimental value of 3.47eV . Occupied minority-spin Co 3d levels are at the top of the valence band and unoccupied levels lie above the conduction-band minimum. Majority-spin Co 3d levels hybridize strongly with bulk ZnO states. The neutral O vacancy defect level is predicted to lie deep in the band gap, and interstitial Zn is predicted to be a deep donor. The Zn vacancy is a deep acceptor, and the acceptor level for substituted N is at midgap. The possibility that p - or n -type dopants promote exchange coupling of Co ions was investigated by computing the total energies of magnetic states of ZnO supercells containing two Co ions and an oxygen vacancy, substituted N, or interstitial Zn in various charge states. The neutral N defect and the singly positively charged O vacancy are the only defects which strongly promote ferromagnetic exchange coupling of Co ions at intermediate range. Total energy calculations on supercells containing two O vacancies and one Zn vacancy clearly show that pairs of singly positively charged O vacancies are unstable with respect to dissociation into neutral and doubly positively charged vacancies; the oxygen vacancy is a “negative U ” defect. This apparently precludes simple charged O vacancies as a mediator of ferromagnetism in Zn1-xCoxO .

Influence of Dopants in ZnO Films on Defects

NASA Astrophysics Data System (ADS)

Peng, Cheng-Xiao; Weng, Hui-Min; Zhang, Yang; Ma, Xing-Ping; Ye, Bang-Jiao

2008-12-01

The influence of dopants in ZnO films on defects is investigated by slow positron annihilation technique. The results show S that parameters meet SAl > Sun > SAg for Al-doped ZnO films, undoped and Ag-doped ZnO films. Zinc vacancies are found in all ZnO films with different dopants. According to S parameter and the same defect type, it can be induced that the zinc vacancy concentration is the highest in the Al-doped ZnO film, and it is the least in the Ag-doped ZnO film. When Al atoms are doped in the ZnO films grown on silicon substrates, Zn vacancies increase as compared to the undoped and Ag-doped ZnO films. The dopant concentration could determine the position of Fermi level in materials, while defect formation energy of zinc vacancy strongly depends on the position of Fermi level, so its concentration varies with dopant element and dopant concentration.

Defect characterization in Mg-doped GaN studied using a monoenergetic positron beam

NASA Astrophysics Data System (ADS)

Uedono, A.; Ishibashi, S.; Tenjinbayashi, K.; Tsutsui, T.; Nakahara, K.; Takamizu, D.; Chichibu, S. F.

2012-01-01

Vacancy-type defects in Mg-doped GaN grown by metalorganic vapor phase epitaxy were probed using a monoenergetic positron beam. For a sample fabricated with a high H2-flow rate, before post-growth annealing the major defect species detected by positrons was identified as vacancy-clusters. Evidence suggested that other donor-type defects such as nitrogen vacancies also existed. The defects increased the Fermi level position, and enhanced the diffusion of positrons toward the surface. The annihilation of positrons at the top surface was suppressed by Mg-doping. This was attributed to the introduction of a subsurface layer (<6 nm) with a low defect concentration, where the Fermi level position was considered to decrease due to partial activation of Mg. For samples after annealing, the trapping of positrons by residual vacancy-type defects was observed, and the sample crystal quality was found to depend on that before annealing.

Migration of defect clusters and xenon-vacancy clusters in uranium dioxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Dong; Gao, Fei; Deng, Huiqiu

2014-07-01

The possible transition states, minimum energy paths and migration mechanisms of defect clusters and xenon-vacancy defect clusters in uranium dioxide have been investigated using the dimer and the nudged elastic-band methods. The nearby O atom can easily hop into the oxygen vacancy position by overcoming a small energy barrier, which is much lower than that for the migration of a uranium vacancy. A simulation for a vacancy cluster consisting of two oxygen vacancies reveals that the energy barrier of the divacancy migration tends to decrease with increasing the separation distance of divacancy. For an oxygen interstitial, the migration barrier formore » the hopping mechanism is almost three times larger than that for the exchange mechanism. Xe moving between two interstitial sites is unlikely a dominant migration mechanism considering the higher energy barrier. A net migration process of a Xe-vacancy pair containing an oxygen vacancy and a xenon interstitial is identified by the NEB method. We expect the oxygen vacancy-assisted migration mechanism to possibly lead to a long distance migration of the Xe interstitials in UO2. The migration of defect clusters involving Xe substitution indicates that Xe atom migrating away from the uranium vacancy site is difficult.« less

Energetics of halogen impurities in thorium dioxide

NASA Astrophysics Data System (ADS)

Kuganathan, Navaratnarajah; Ghosh, Partha S.; Arya, Ashok K.; Dey, Gautam K.; Grimes, Robin W.

2017-11-01

Defect energies for halogen impurity atoms (Cl, Br and I) in thoria are calculated using the generalized gradient approximation and projector augmented plane wave potentials under the framework of density functional theory. The energy to place a halogen atom at a pre-existing lattice site is the incorporation energy. Seven sites are considered: octahedral interstitial, O vacancy, Th vacancy, Th-O di-vacancy cluster (DV) and the three O-Th-O tri-vacancy cluster (NTV) configurations. For point defects and vacancy clusters, neutral and all possible defect charge states up to full formal charge are considered. The most favourable incorporation site for Cl is the singly charged positive oxygen vacancy while for Br and I it is the NTV1 cluster. By considering the energy to form the defect sites, solution energies are generated. These show that in both ThO2-x and ThO2 the most favourable solution equilibrium site for halides is the single positively charged oxygen vacancy (although in ThO2, I demonstrates the same solubility in the NTV1 and DV clusters). Solution energies are much lower in ThO2-x than in ThO2 indicating that stoichiometry is a significant factor in determining solubility. In ThO2, all three halogens are highly insoluble and in ThO2-x Br and I remain insoluble. Although ½Cl2 is soluble in ThO2-x alternative phases such as ZrCl4 exist which are of lower energy.

The NASA competitive placement plan for positions GS-15 and below (including trades and labor positions)

NASA Technical Reports Server (NTRS)

1993-01-01

This plan provides the framework for selection based on merit from among the best qualified candidates available. Selections will be made without regard to political, religious, or labor organization affiliation or nonaffiliation, marital status, race, color, sex, national origin, nondisqualifying disability, or age. This plan does not guarantee promotion but rather ensures that all qualified available candidates receive fair and equitable consideration for positions filled under these competitive procedures. Announcing a vacancy under this plan is only one method of locating applicants for a position and can be used in conjunction with other methods. Subject to applicable law and regulation, selection of an individual to fill a position is the decision of management, as is the decision as to the method(s) to be used in identifying candidates. This plan is applicable to all NASA Installations. It covers all positions in the competitive service at (and below) the GS/GM-15 level (including all trades and labor positions), except positions in the Office of the Inspector General. The requirements herein are not intended to, nor should they be construed to limit in any way, the independent personnel authority of the Inspector General under the Inspector General Act, as Amended.

The study of optical property of sapphire irradiated with 73 MeV Ca ions

NASA Astrophysics Data System (ADS)

Yang, Yitao; Zhang, Chonghong; Song, Yin; Gou, Jie; Liu, Juan; Xian, Yongqiang

2015-12-01

Single crystals of sapphire were irradiated with 73 MeV Ca ions at room temperature to the fluences of 0.1, 0.5 and 1.0 × 1014 ions/cm2. Optical properties of these samples were characterized by ultraviolet-visible spectrometry (UV-VIS) and fluorescence spectrometer (PL). In UV-VIS spectra, it is observed the absorbance bands from oxygen single vacancy (F and F+ color centers) and vacancy pair (F2+ and F22+ color centers). The oxygen single vacancy initially increases rapidly and then does not increase in the fluence range from 0.1 to 0.5 × 1014 ions/cm2. When the fluence is higher than 0.5 × 1014 ions/cm2, oxygen single vacancy starts to increase again. Oxygen vacancy pair increases monotonically with fluence for all irradiated samples. The variation of oxygen single vacancy with fluence is probably associated with the recombination of oxygen vacancies with Al interstitials and complex defect formation (such as vacancy clusters). From PL spectra, two emission bands around 3.1 and 2.34 eV are observed. The PL intensity of the emission band around 3.1 eV decreases for all the irradiated samples. For the emission band around 2.34 eV, the PL intensity initially decreases, and then increases with fluence. Meanwhile, the peak position of the emission band around 2.34 eV gradually shifts to high energy direction with increase of fluence. The decrease of the intensity of the emission bands around 3.1 and 2.34 eV could be induced by stress from the damage layer in the irradiated samples. The shift of peak position for the emission band around 2.34 eV is induced by the appearance of emission band from Al interstitials.

Experimental evidence of Ga-vacancy induced room temperature ferromagnetic behavior in GaN films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roul, Basanta; Kumar, Mahesh; Central Research Laboratory, Bharat Electronics, Bangalore 560013

We have grown Ga deficient GaN epitaxial films on (0001) sapphire substrate by plasma-assisted molecular beam epitaxy and report the experimental evidence of room temperature ferromagnetic behavior. The observed yellow emission peak in room temperature photoluminescence spectra and the peak positioning at 300 cm{sup -1} in Raman spectra confirms the existence of Ga vacancies. The x-ray photoelectron spectroscopic measurements further confirmed the formation of Ga vacancies; since the N/Ga is found to be >1. The ferromagnetism is believed to originate from the polarization of the unpaired 2p electrons of N surrounding the Ga vacancy.

Oxygen vacancy-induced ferromagnetism in un-doped ZnO thin films

NASA Astrophysics Data System (ADS)

Zhan, Peng; Wang, Weipeng; Liu, Can; Hu, Yang; Li, Zhengcao; Zhang, Zhengjun; Zhang, Peng; Wang, Baoyi; Cao, Xingzhong

2012-02-01

ZnO films became ferromagnetic when defects were introduced by thermal-annealing in flowing argon. This ferromagnetism, as shown by the photoluminescence measurement and positron annihilation analysis, was induced by the singly occupied oxygen vacancy with a saturated magnetization dependent positively on the amount of this vacancy. This study clarified the origin of the ferromagnetism of un-doped ZnO thin films and provides possibly an alternative way to prepare ferromagnetic ZnO films.

Interactions of atomic hydrogen with amorphous SiO2

NASA Astrophysics Data System (ADS)

Yue, Yunliang; Wang, Jianwei; Zhang, Yuqi; Song, Yu; Zuo, Xu

2018-03-01

Dozens of models are investigated by the first-principles calculations to simulate the interactions of an atomic hydrogen with a defect-free random network of amorphous SiO2 (a-SiO2) and oxygen vacancies. A wide variety of stable configurations are discovered due to the disorder of a-SiO2, and their structures, charges, magnetic moments, spin densities, and density of states are calculated. The atomic hydrogen interacts with the defect-free a-SiO2 in positively or negatively charged state, and produces the structures absent in crystalline SiO2. It passivates the neutral oxygen vacancies and generates two neutral hydrogenated E‧ centers with different Si dangling bond projections. Electron spin resonance parameters, including Fermi contacts, and g-tensors, are calculated for these centers. The atomic hydrogen interacts with the positive oxygen vacancies in dimer configuration, and generate four different positive hydrogenated defects, two of which are puckered like the Eγ‧ centers. This research helps to understand the interactions between an atomic hydrogen, and defect-free a-SiO2 and oxygen vacancies, which may generate the hydrogen-complexed defects that play a key role in the degeneration of silicon/silica-based microelectronic devices.

5 CFR 330.104 - Requirements for vacancy announcements.

Code of Federal Regulations, 2013 CFR

2013-01-01

... information: (1) Name of issuing agency; (2) Announcement number; (3) Position title, series, pay plan, and grade (or pay rate); (4) Duty location; (5) Number of vacancies; (6) Opening date and application... the recommended equal employment opportunity statement located on OPM's USAJOBS website.); and (18...

5 CFR 330.104 - Requirements for vacancy announcements.

Code of Federal Regulations, 2014 CFR

2014-01-01

... information: (1) Name of issuing agency; (2) Announcement number; (3) Position title, series, pay plan, and grade (or pay rate); (4) Duty location; (5) Number of vacancies; (6) Opening date and application... the recommended equal employment opportunity statement located on OPM's USAJOBS website.); and (18...

5 CFR 330.104 - Requirements for vacancy announcements.

Code of Federal Regulations, 2012 CFR

2012-01-01

... information: (1) Name of issuing agency; (2) Announcement number; (3) Position title, series, pay plan, and grade (or pay rate); (4) Duty location; (5) Number of vacancies; (6) Opening date and application... the recommended equal employment opportunity statement located on OPM's USAJOBS website.); and (18...

Defect states of complexes involving a vacancy on the boron site in boronitrene

NASA Astrophysics Data System (ADS)

Ngwenya, T. B.; Ukpong, A. M.; Chetty, N.

2011-12-01

First principles calculations have been performed to investigate the ground state properties of freestanding monolayer hexagonal boronitrene (h-BN). We have considered monolayers that contain native point defects and their complexes, which form when the point defects bind with the boron vacancy on the nearest-neighbor position. The changes in the electronic structure are analyzed to show the extent of localization of the defect-induced midgap states. The variations in formation energies suggest that defective h-BN monolayers that contain carbon substitutional impurities are the most stable structures, irrespective of the changes in growth conditions. The high energies of formation of the boron vacancy complexes suggest that they are less stable, and their creation by ion bombardment would require high-energy ions compared to point defects. Using the relative positions of the derived midgap levels for the double vacancy complex, it is shown that the quasi-donor-acceptor pair interpretation of optical transitions is consistent with stimulated transitions between electron and hole states in boronitrene.

Optical and Mechanical Properties of Infrared Materials.

DTIC Science & Technology

1980-07-01

the negative ion vacancy site (holes at positive ion vacancy site) and pro- duce color centers (F orU centers) in the crystal. The density and dis...because they are re- latively easy to generate and measure. The negative ion vacancy density should be proportional to the F-center concentration in...Sankur H. Park R. T. Swimm R. Quimby N. Koumvakalis Research Assistants: A. Stewart J. S. Ko A. Halliyal T- R. Gururaja B. C. Chung S. T. Wu APPENDIX "A

The effects of electric field and gate bias pulse on the migration and stability of ionized oxygen vacancies in amorphous In–Ga–Zn–O thin film transistors

PubMed Central

Oh, Young Jun; Noh, Hyeon-Kyun; Chang, Kee Joo

2015-01-01

Oxygen vacancies have been considered as the origin of threshold voltage instability under negative bias illumination stress in amorphous oxide thin film transistors. Here we report the results of first-principles molecular dynamics simulations for the drift motion of oxygen vacancies. We show that oxygen vacancies, which are initially ionized by trapping photoexcited hole carriers, can easily migrate under an external electric field. Thus, accumulated hole traps near the channel/dielectric interface cause negative shift of the threshold voltage, supporting the oxygen vacancy model. In addition, we find that ionized oxygen vacancies easily recover their neutral defect configurations by capturing electrons when the Fermi level increases. Our results are in good agreement with the experimental observation that applying a positive gate bias pulse of short duration eliminates hole traps and thus leads to the recovery of device stability from persistent photoconductivity. PMID:27877799

Ab initio simulations of the structure, energetics and mobility of radiation-induced point defects in bcc Nb

NASA Astrophysics Data System (ADS)

Cerdeira, M. A.; Palacios, S. L.; González, C.; Fernández-Pello, D.; Iglesias, R.

2016-09-01

The formation, binding and migration energetics of helium clusters inside a niobium crystal have been analysed via ab initio simulations. The effect of placing several He atoms within an n-vacancy previously formed or as interstitials inside the initial perfect bulk matrix has been studied. DFT-based results show that He atoms prefer to aggregate forming small clusters at n-vacancy sites rather than at interstitial positions in the perfect crystal. The minimum formation energy is found when NHe is equal to the number of vacancies, n. It follows that vacancies act as almost perfect traps for He atoms, as is well known for other metals. The migration barriers of He atoms inside vacancies increase considerably when compared to what happens for vacancies alone. A secondary consequence is that the full set of energies obtained will be highly relevant as an input for new approaches to KMC simulations of defects in Nb.

First-principles study on leakage current caused by oxygen vacancies at HfO2/SiO2/Si interface

NASA Astrophysics Data System (ADS)

Takagi, Kensuke; Ono, Tomoya

2018-06-01

The relationship between the position of oxygen vacancies in HfO2/SiO2/Si gate stacks and the leakage current is studied by first-principles electronic-structure and electron-conduction calculations. We find that the increase in the leakage current due to the creation of oxygen vacancies in the HfO2 layer is much larger than that in the SiO2 interlayer. According to previous first-principles total energy calculations, the formation energy of oxygen vacancies is smaller in the SiO2 interlayer than that in the HfO2 layer under the same conditions. Therefore, oxygen vacancies will be attracted from the SiO2 interlayer to minimize the energy, thermodynamically justifying the scavenging technique. Thus, the scavenging process efficiently improves the dielectric constant of HfO2-based gate stacks without increasing the number of oxygen vacancies, which cause the dielectric breakdown.

Mapping the global health employment market: an analysis of global health jobs.

PubMed

Keralis, Jessica M; Riggin-Pathak, Brianne L; Majeski, Theresa; Pathak, Bogdan A; Foggia, Janine; Cullinen, Kathleen M; Rajagopal, Abbhirami; West, Heidi S

2018-02-27

The number of university global health training programs has grown in recent years. However, there is little research on the needs of the global health profession. We therefore set out to characterize the global health employment market by analyzing global health job vacancies. We collected data from advertised, paid positions posted to web-based job boards, email listservs, and global health organization websites from November 2015 to May 2016. Data on requirements for education, language proficiency, technical expertise, physical location, and experience level were analyzed for all vacancies. Descriptive statistics were calculated for the aforementioned job characteristics. Associations between technical specialty area and requirements for non-English language proficiency and overseas experience were calculated using Chi-square statistics. A qualitative thematic analysis was performed on a subset of vacancies. We analyzed the data from 1007 global health job vacancies from 127 employers. Among private and non-profit sector vacancies, 40% (n = 354) were for technical or subject matter experts, 20% (n = 177) for program directors, and 16% (n = 139) for managers, compared to 9.8% (n = 87) for entry-level and 13.6% (n = 120) for mid-level positions. The most common technical focus area was program or project management, followed by HIV/AIDS and quantitative analysis. Thematic analysis demonstrated a common emphasis on program operations, relations, design and planning, communication, and management. Our analysis shows a demand for candidates with several years of experience with global health programs, particularly program managers/directors and technical experts, with very few entry-level positions accessible to recent graduates of global health training programs. It is unlikely that global health training programs equip graduates to be competitive for the majority of positions that are currently available in this field.

Community College Recruitment: An Analysis of Applicant Reactions.

ERIC Educational Resources Information Center

Winter, Paul A.; Kjorlien, Chad L.

The purpose of this study was to: (1) conduct an empirical examination of applicant reactions to faculty jobs described in recruitment advertisements for business faculty vacancies at community colleges; and (2) assess factors that potentially impact applicant decisions to apply for and pursue position vacancies. The results of this study have…

Direct observation of Sr vacancies in SrTiO 3 by quantitative scanning transmission electron microscopy

DOE PAGES

Kim, Honggyu; Zhang, Jack Y.; Raghavan, Santosh; ...

2016-12-22

Unveiling the identity, spatial configuration, and microscopic structure of point defects is one of the key challenges in materials science. Here, we demonstrate that quantitative scanning transmission electron microscopy (STEM) can be used to directly observe Sr vacancies in SrTiO 3 and to determine the atom column relaxations around them. By combining recent advances in quantitative STEM, including variableangle, high-angle annular dark-field imaging and rigid registration methods, with frozen phonon multislice image simulations, we identify which Sr columns contain vacancies and quantify the number of vacancies in them. Here, picometer precision measurements of the surrounding atom column positions show thatmore » the nearest-neighbor Ti atoms are displaced away from the Sr vacancies. The results open up a new methodology for studying the microscopic mechanisms by which point defects control materials properties.« less

Direct observation of Sr vacancies in SrTiO 3 by quantitative scanning transmission electron microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Honggyu; Zhang, Jack Y.; Raghavan, Santosh

Unveiling the identity, spatial configuration, and microscopic structure of point defects is one of the key challenges in materials science. Here, we demonstrate that quantitative scanning transmission electron microscopy (STEM) can be used to directly observe Sr vacancies in SrTiO 3 and to determine the atom column relaxations around them. By combining recent advances in quantitative STEM, including variableangle, high-angle annular dark-field imaging and rigid registration methods, with frozen phonon multislice image simulations, we identify which Sr columns contain vacancies and quantify the number of vacancies in them. Here, picometer precision measurements of the surrounding atom column positions show thatmore » the nearest-neighbor Ti atoms are displaced away from the Sr vacancies. The results open up a new methodology for studying the microscopic mechanisms by which point defects control materials properties.« less

Magnesium Vacancy Segregation and Fast Pipe Diffusion for the ½<110>{110} Edge Dislocation in MgO

NASA Astrophysics Data System (ADS)

Walker, A. M.; Zhang, F.; Wright, K.; Gale, J. D.

2009-12-01

The movement of point defects in minerals plays a key role in determining their rheological properties, both by permitting diffusional creep and by allowing recovery by dislocation climb. Point defect diffusion can also control the kinetics of phase transitions and grain growth, and can determine the rate of chemical equilibration between phases. Because of this, and the difficulties associated with experimental studies of diffusion, the simulation of point defect formation and migration has been a subject of considerable interest in computational mineral physics. So far, studies have concentrated on point defects moving through otherwise perfect crystals. In this work we examine the behavior of magnesium vacancies close to the core of an edge dislocation in MgO and find that the dislocation dramatically changes the behavior of the point defect. An atomic scale model of the ½<110>{110} edge dislocation in MgO was constructed by applying the anisotropic linear elastic displacement field to the crystal structure and subsequently minimizing the energy of the crystal close to the dislocation core using a parameterized potential model. This process yielded the structure of an isolated edge dislocation in an otherwise perfect crystal. The energy cost associated with introducing magnesium vacancies around the dislocation was then mapped and compared to the formation energy of an isolated magnesium vacancy in bulk MgO. We find that the formation energy of magnesium vacancies around the dislocation mirrors the elastic strain field. Above the dislocation line σxx and σyy are negative and the strain field is compressional. Atoms are squeezed together to make room for the extra half plane effectively increasing the pressure in this region. Below the dislocation line σxx and σyy are positive and the strain field is dilatational. Planes of atoms are pulled apart to avoid a discontinuity across the glide plane and the effective pressure is decreased. In the region with a compressional strain field the vacancies become less stable than those in perfect MgO. In contrast, the region with a dilatational strain field hosts vacancies which are stabilized compared to the perfect crystal. This is in agreement with the previously observed tendency for increasing pressure to decrease the stability of vacancies in MgO. The most stable position for a magnesium vacancy was found to be 1.7 eV more stable than the vacancy in the bulk crystal, suggesting that vacancies will strongly partition to dislocations in MgO. Finally, the energy profile traced out by a vacancy moving through the bulk crystal was compared with that experienced by a vacancy moving along the dislocation core. A low energy pathway for vacancy migration along the dislocation line was found with a migration energy of 1.6 eV compared with a migration energy in the perfect crystal of 1.9 eV. This shows that vacancies segregated to the dislocation line will be significantly more mobile than vacancies in the perfect crystal. Dislocations will act as pipes, allowing material to be rapidly transported through crystals of MgO.

Influence of oxygen vacancy on the electronic structure of CaCu3Ti4O12 and its deep-level vacancy trap states by first-principle calculation

NASA Astrophysics Data System (ADS)

Xiao, H. B.; Yang, C. P.; Huang, C.; Xu, L. F.; Shi, D. W.; Marchenkov, V. V.; Medvedeva, I. V.; Bärner, K.

2012-03-01

The electronic structure, formation energy, and transition energy levels of intrinsic defects have been studied using the density-functional method within the generalized gradient approximation for neutral and charged oxygen vacancy in CaCu3Ti4O12 (CCTO). It is found that oxygen vacancies with different charge states can be formed in CCTO under both oxygen-rich and poor conditions for nonequilibrium and higher-energy sintering processes; especially, a lower formation energy is obtained for poor oxygen environment. The charge transition level (0/1+) of the oxygen vacancy in CCTO is located at 0.53 eV below the conduction-band edge. The (1+/2+) transition occurs at 1.06 eV below the conduction-band edge. Oxygen vacancies of Vo1+ and Vo2+ are positive stable charge states in most gap regions and can act as a moderately deep donor for Vo1+ and a borderline deep for Vo2+, respectively. The polarization and dielectric constant are considerably enhanced by oxygen vacancy dipoles, due to the off-center Ti and Cu ions in CCTO.

Temperature-dependent electron paramagnetic resonance detect oxygen vacancy defects and Cr valence of tetragonal Ba(Ti1-xCrx)O3 ceramics

NASA Astrophysics Data System (ADS)

Han, Dan-Dan; Lu, Da-Yong; Meng, Fan-Ling; Yu, Xin-Yu

2018-03-01

Temperature-dependent electron paramagnetic resonance (EPR) study was employed to detect oxygen vacancy defects in the tetragonal Ba(Ti1-xCrx)O3 (x = 5%) ceramic for the first time. In the rhombohedral phase below -150 °C, an EPR signal at g = 1.955 appeared in the insulating Ba(Ti1-xCrx)O3 (x = 5%) ceramic with an electrical resistivity of 108 Ω cm and was assigned to ionized oxygen vacancy defects. Ba(Ti1-xCrx)O3 ceramics exhibited a tetragonal structure except Ba(Ti1-xCrx)O3 (x = 10%) with a tetragonal-hexagonal mixed phase and a first-order phase transition dielectric behavior (ε‧m > 11,000). Mixed valence Cr ions could coexist in ceramics, form CrTi‧-VOrad rad or CrTirad-TiTi‧ defect complexes and make no contribution to a dielectric peak shift towards low temperature.

Consideration of critical axial properties of pristine and defected carbon nanotubes under compression.

PubMed

Ranjbartoreh, A R; Su, D; Wang, G

2012-06-01

Carbon nanotubes are hexagonally configured carbon atoms in cylindrical structures. Exceptionally high mechanical strength, electrical conductivity, surface area, thermal stability and optical transparency of carbon nanotubes outperformed other known materials in numerous advanced applications. However, their mechanical behaviors under practical loading conditions remain to be demonstrated. This study investigates the critical axial properties of pristine and defected single- and multi-walled carbon nanotubes under axial compression. Molecular dynamics simulation method has been employed to consider the destructive effects of Stone-Wales and atom vacancy defects on mechanical properties of armchair and zigzag carbon nanotubes under compressive loading condition. Armchair carbon nanotube shows higher axial stability than zigzag type. Increase in wall number leads to less susceptibility of multi-walled carbon nanotubes to defects and higher stability of them under axial compression. Atom vacancy defect reveals higher destructive effect than Stone-Wales defect on mechanical properties of carbon nanotubes. Critical axial strain of single-walled carbon nanotube declines by 67% and 26% due to atom vacancy and Stone-Wales defects.

ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2).

PubMed

Ostadhossein, Alireza; Rahnamoun, Ali; Wang, Yuanxi; Zhao, Peng; Zhang, Sulin; Crespi, Vincent H; van Duin, Adri C T

2017-02-02

Two-dimensional layers of molybdenum disulfide, MoS 2 , have been recognized as promising materials for nanoelectronics due to their exceptional electronic and optical properties. Here we develop a new ReaxFF reactive potential that can accurately describe the thermodynamic and structural properties of MoS 2 sheets, guided by extensive density functional theory simulations. This potential is then applied to the formation energies of five different types of vacancies, various vacancy migration barriers, and the transition barrier between the semiconducting 2H and metallic 1T phases. The energetics of ripplocations, a recently observed defect in van der Waals layers, is examined, and the interplay between these defects and sulfur vacancies is studied. As strain engineering of MoS 2 sheets is an effective way to manipulate the sheets' electronic and optical properties, the new ReaxFF description can provide valuable insights into morphological changes that occur under various loading conditions and defect distributions, thus allowing one to tailor the electronic properties of these 2D crystals.

Compositional and Ionic-Size Controls on the Diffusion of Divalent Cations in Garnet: Insights from Atomistic Simulations

NASA Astrophysics Data System (ADS)

Carlson, W. D.

2012-12-01

Divalent cations in garnet (Mg, Fe, Mn, Ca) diffuse at rates that depend strongly on the host-crystal composition and on the ionic radius of the diffusant. Understanding of the nanoscale basis for these behaviors comes from atomistic simulations that calculate energies in the static limit for the defects and transition-state configurations associated with each diffusive step. Diffusion of divalent cations requires (a) creation of a cation-vacancy defect in a dodecahedral site and of a charge-compensating oxygen-vacancy defect that may or may not be in close spatial association; (b) except in the case of self-diffusion, creation of an impurity defect in which a foreign atom replaces the normal atom in a dodecahedral site adjacent to the vacancy; and (c) during the diffusive process, motion of the diffusing atom to a 'saddlepoint' position that represents the transition-state configuration. Comparisons of the system's energy in these various states, in structures of different composition and for ions of different ionic size, allows assessment of the nanoscale controls on diffusion kinetics. Molecular-statics calculations quantify defect energies and identify the transition-state configuration: the maximum energy along the diffusion path between two adjacent dodecahedral sites results when the diffusing ion is surrounded symmetrically by the six oxygen atoms that lie between the two sites. Across the range of end-member compositions, self-diffusion coefficients measured at identical conditions, and the tracer diffusivity of a single ion measured at identical conditions, can each vary by five orders of magnitude or more. Measured activation energies for these motions, however, are all equivalent to within ±6%. Calculated activation energies are in agreement with observations, in that they vary by only ±10%. Calculated vacancy-formation energies, on the other hand, are significantly larger in expanded structures; for example, that energy is greater for Prp than for Grs by ~ 470 kJ/mol. Thus in expanded structures, much higher vacancy concentrations can be produced at the same energetic cost, greatly enhancing rates of diffusion. The primary explanation for the more rapid diffusion of divalent cations in structures with larger cell dimensions therefore comes not from reduced saddlepoint strain energies in more compliant structures, but instead from the smaller energy required to create vacancy defects. Diffusivities of divalent cations exhibit a curious parabolic dependence on ionic size: for each structure, an optimally-sized ion exists, close in size to the dominant ion, that exhibits the fastest diffusion. Larger ions — and enigmatically, smaller ions — both diffuse more slowly. Calculated impurity-defect energies show that undersized impurity ions are bound more tightly in their sites, but the effects are too small in comparison to corresponding reductions in strain energy for the transition-state configuration to account for observed rate differences. Calculated vacancy-association energies reveal a slight tendency for vacancies to associate preferentially with larger impurity ions, but again the effect appears to be too small to provide a full explanation for observed behaviors.

Correlation factors for atomic diffusion in nondilute multicomponent alloys with arbitrary vacancy concentration

NASA Astrophysics Data System (ADS)

Tahir-Kheli, R. A.

1983-09-01

Vacancy-assisted tracer diffusion in a multicomponent kinetic alloy consisting of xλ N atoms with hopping rate Jλ (where λ≡A, B, C, etc.) and υN vacancies (where υ=1-λxλ) distributed randomly over a regular d-dimensional (where d>=2) hypercubic, or close-packed, lattice of N sites is analyzed through a self-consistent renormalization of a recent theory of Tahir-Kheli and Elliott combined with a generalization of concepts introduced by Manning. The result for the tracer-diffusion correlation factor is the following: ftr=H''(tr)[H''(tr)+2J0], where J0 is the tracer-hopping rate, H''(tr) is a generalized effective vacancy escape frequency, H''(tr)=[M(1-υ)[J0υftr+Jeff], where Jeff is an effective hopping rate of the background atoms averaged with a weighting factor proportional to xλ and fλ, i.e., Jeff=λ(Jλxλfλ)λ(xλfλ) and M=-(1+<θ>)<θ>. For a single-component alloy, with particle concentration x, Jλ=J, and vacancy concentration υ=1-x our theory provides an excellent overall description of the correlation factor as long as JJ0>~z-2. Indeed, even for J-->0, the calculated results agree with the Monte Carlo estimates, except in the immediate vicinity of the percolation threshold, υp, which is located self-consistently to an accuracy of the order 1z.

Effect of cation ordering on oxygen vacancy diffusion pathways in double perovskites

DOE PAGES

Uberuaga, Blas Pedro; Pilania, Ghanshyam

2015-07-08

Perovskite structured oxides (ABO 3) are attractive for a number of technological applications, including as superionics because of the high oxygen conductivities they exhibit. Double perovskites (AA’BB’O 6) provide even more flexibility for tailoring properties. Using accelerated molecular dynamics, we examine the role of cation ordering on oxygen vacancy mobility in one model double perovskite SrLaTiAlO 6. We find that the mobility of the vacancy is very sensitive to the cation ordering, with a migration energy that varies from 0.6 to 2.7 eV. In the extreme cases, the mobility is both higher and lower than either of the two endmore » member single perovskites. Further, the nature of oxygen vacancy diffusion, whether one-dimensional, two-dimensional, or three-dimensional, also varies with cation ordering. We correlate the dependence of oxygen mobility on cation structure to the distribution of Ti 4+ cations, which provide unfavorable environments for the positively charged oxygen vacancy. The results demonstrate the potential of using tailored double perovskite structures to precisely control the behavior of oxygen vacancies in these materials.« less

The American Society for Clinical Pathology's 2014 vacancy survey of medical laboratories in the United States.

PubMed

Garcia, Edna; Ali, Asma M; Soles, Ryan M; Lewis, D Grace

2015-09-01

To determine the extent and distribution of workforce shortages within the nation's medical laboratories. Historically, the results of this biennial survey have served as a basis for additional research on laboratory recruitment, retention, education, marketing, certification, and advocacy. The 2014 Vacancy Survey was conducted through collaboration between American Society for Clinical Pathology's Institute of Science, Technology, and Policy in Washington, DC, and the Evaluation, Measurement, and Assessment Department and Board of Certification in Chicago, Illinois. Data were collected via an Internet survey that was distributed to individuals who were able to report on staffing and certifications for their laboratories. Data reveal increased overall vacancy rates since 2012 for all departments surveyed except cytology and cytogenetics. Also, results show higher anticipated retirement rates for both staff and supervisors. Overall certification rates are highest among laboratory personnel in cytogenetics, hematology/coagulation, and flow cytometry departments and lowest among phlebotomy, specimen processing, and anatomic pathology. Factors such as retirement and the improving economy are driving the need for more laboratory professionals. Recruitment of qualified laboratory professionals in the workforce and students in laboratory programs will be the key in fulfilling the higher vacancies revealed from the survey results in 2014. Copyright© by the American Society for Clinical Pathology.

24 CFR 886.309 - Housing assistance payment to owners.

Code of Federal Regulations, 2010 CFR

2010-04-01

... Section 8 Housing Assistance Program for the Disposition of HUD-Owned Projects § 886.309 Housing... under this paragraph unless he or she: (1) Immediately upon learning of the vacancy, has notified HUD of... not in a project insured under the National Housing Act except pursuant to section 244 of that Act...

STM studies of an atomic-scale gate electrode formed by a single charged vacancy in GaAs

NASA Astrophysics Data System (ADS)

Lee, Donghun; Daughton, David; Gupta, Jay

2009-03-01

Electric-field control of spin-spin interactions at the atomic level is desirable for the realization of spintronics and spin-based quantum computation. Here we demonstrate the realization of an atomic-scale gate electrode formed by a single charged vacancy on the GaAs(110) surface[1]. We can position these vacancies with atomic precision using the tip of a home-built, low temperature STM. Tunneling spectroscopy of single Mn acceptors is used to quantify the electrostatic field as a function of distance from the vacancy. Single Mn acceptors are formed by substituting Mn adatoms for Ga atoms in the first layer of the p-GaAs(110) surface[2]. Depending on the distance, the in-gap resonance of single Mn acceptors can shift as much as 200meV. Our data indicate that the electrostatic field decays according to a screened Coulomb potential. The charge state of the vacancy can be switched to neutral, as evidenced by the Mn resonance returning to its unperturbed position. Reversible control of the local electric field as well as charged states of defects in semiconductors can open new insights such as realizing an atomic-scale gate control and studying spin-spin interactions in semiconductors. http://www.physics.ohio-state.edu/sim jgupta [1] D. Lee and J.A. Gupta (in preparation) [2] D. Kitchen et al., Nature 442, 436-439 (2006)

Recruitment and Retention of Full-Time Engineering Faculty, Fall 1980. Higher Education Panel Report Number 52.

ERIC Educational Resources Information Center

Atelsek, Frank J.; Gomberg, Irene L.

The extent of faculty vacancies in colleges of engineering, the effects of such vacancies upon research and instructional programs, and the nature of the competition between academia and industry in hiring engineering faculty were surveyed. The focus is on permanent full-time faculty positions in the following major engineering fields:…

Optical depth localization of nitrogen-vacancy centers in diamond with nanometer accuracy.

PubMed

Häußler, Andreas J; Heller, Pascal; McGuinness, Liam P; Naydenov, Boris; Jelezko, Fedor

2014-12-01

Precise positioning of nitrogen-vacancy (NV) centers is crucial for their application in sensing and quantum information. Here we present a new purely optical technique enabling determination of the NV position with nanometer resolution. We use a confocal microscope to determine the position of individual emitters along the optical axis. Using two separate detection channels, it is possible to simultaneously measure reflected light from the diamond surface and fluorescent light from the NV center and statistically evaluate both signals. An accuracy of 2.6 nm for shallow NV centers was achieved and is consistent with other techniques for depth determination.

The role of stoichiometric vacancy periodicity in pressure-induced amorphization of the Ga{sub 2}SeTe{sub 2} semiconductor alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abdul-Jabbar, N. M.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Kalkan, B.

2014-08-04

We observe that pressure-induced amorphization of Ga{sub 2}SeTe{sub 2} (a III-VI semiconductor) is directly influenced by the periodicity of its intrinsic defect structures. Specimens with periodic and semi-periodic two-dimensional vacancy structures become amorphous around 10–11 GPa in contrast to those with aperiodic structures, which amorphize around 7–8 GPa. The result is an instance of altering material phase-change properties via rearrangement of stoichiometric vacancies as opposed to adjusting their concentrations. Based on our experimental findings, we posit that periodic two-dimensional vacancy structures in Ga{sub 2}SeTe{sub 2} provide an energetically preferred crystal lattice that is less prone to collapse under applied pressure. This ismore » corroborated through first-principles electronic structure calculations, which demonstrate that the energy stability of III-VI structures under hydrostatic pressure is highly dependent on the configuration of intrinsic vacancies.« less

Extraction of sub-gap density of states via capacitance-voltage measurement for the erasing process in a TFT charge-trapping memory

NASA Astrophysics Data System (ADS)

Chiang, Yen-Chang; Hsiao, Yang-Hsuan; Li, Jeng-Ting; Chen, Jen-Sue

2018-02-01

Charge-trapping memories (CTMs) based on zinc tin oxide (ZTO) semiconductor thin-film transistors (TFTs) can be programmed by a positive gate voltage and erased by a negative gate voltage in conjunction with light illumination. To understand the mechanism involved, the sub-gap density of states associated with ionized oxygen vacancies in the ZTO active layer is extracted from optical response capacitance-voltage (C-V) measurements. The corresponding energy states of ionized oxygen vacancies are observed below the conduction band minimum at approximately 0.5-1.0 eV. From a comparison of the fitted oxygen vacancy concentration in the CTM-TFT after the light-bias erasing operation, it is found that the pristine-erased device contains more oxygen vacancies than the program-erased device because the trapped electrons in the programmed device are pulled into the active layer and neutralized by the oxygen vacancies that are present there.

Observation of surface superstructure induced by systematic vacancies in the topological Dirac semimetal Cd3As2

NASA Astrophysics Data System (ADS)

Butler, Christopher J.; Tseng, Yi; Hsing, Cheng-Rong; Wu, Yu-Mi; Sankar, Raman; Wang, Mei-Fang; Wei, Ching-Ming; Chou, Fang-Cheng; Lin, Minn-Tsong

2017-02-01

The Dirac semimetal phase found in Cd3As2 is protected by a C4 rotational symmetry derived from a corkscrew arrangement of systematic Cd vacancies in its complicated crystal structure. It is therefore surprising that no microscopic observation, direct or indirect, of these systematic vacancies has so far been described. To this end, we revisit the cleaved (112) surface of Cd3As2 using a combined approach of scanning tunneling microscopy and ab initio calculations. We determine the exact position of the (112) plane at which Cd3As2 naturally cleaves, and describe in detail a structural periodicity found at the reconstructed surface, consistent with that expected to arise from the systematic Cd vacancies. This reconciles the current state of microscopic surface observations with those of crystallographic and theoretical models, and demonstrates that this vacancy superstructure, central to the preservation of the Dirac semimetal phase, survives the cleavage process and retains order at the surface.

Noise-Resilient Quantum Computing with a Nitrogen-Vacancy Center and Nuclear Spins.

PubMed

Casanova, J; Wang, Z-Y; Plenio, M B

2016-09-23

Selective control of qubits in a quantum register for the purposes of quantum information processing represents a critical challenge for dense spin ensembles in solid-state systems. Here we present a protocol that achieves a complete set of selective electron-nuclear gates and single nuclear rotations in such an ensemble in diamond facilitated by a nearby nitrogen-vacancy (NV) center. The protocol suppresses internuclear interactions as well as unwanted coupling between the NV center and other spins of the ensemble to achieve quantum gate fidelities well exceeding 99%. Notably, our method can be applied to weakly coupled, distant spins representing a scalable procedure that exploits the exceptional properties of nuclear spins in diamond as robust quantum memories.

Determination of theoretical capacity of metal ion-doped LiMn 2O 4 as the positive electrode in Li-ion batteries

NASA Astrophysics Data System (ADS)

Todorov, Yanko M.; Hideshima, Yasufumi; Noguchi, Hideyuki; Yoshio, Masaki

The theoretical capacity and cation vacancy of metal ion (M)-doped LiMn 2- xM xO 4 spinel compounds serving as positive electrodes in a 4-V lithium ion batteries are calculated. The capacity depends strongly on the mole fraction of doped metal ion and vacancies. The theoretical capacity increases with increasing oxidation number of the doped metal ion in the 16d site of LiMn 2O 4 at the same doping fraction. The validity of the proposed equation for calculation of the capacity has been initially confirmed using a metal ion with well-known valence, such as the Al ion. The oxidation state of Co, Ni and Cr ions in the spinel structure is found to be trivalent, divalent and trivalent, respectively. Analysis shows that metal ion-doped spinel compounds with low vacancy content promote high capacity.

Simple method to enhance positive bias stress stability of In-Ga-Zn-O thin-film transistors using a vertically graded oxygen-vacancy active layer.

PubMed

Park, Ji Hoon; Kim, Yeong-Gyu; Yoon, Seokhyun; Hong, Seonghwan; Kim, Hyun Jae

2014-12-10

We proposed a simple method to deposit a vertically graded oxygen-vacancy active layer (VGA) to enhance the positive bias stress (PBS) stability of amorphous indium gallium zinc oxide (a-IGZO) thin-film transistors (TFTs). We deposited a-IGZO films by sputtering (target composition; In2O3:Ga2O3:ZnO = 1:1:1 mol %), and the oxygen partial pressure was varied during deposition so that the front channel of the TFTs was fabricated with low oxygen partial pressure and the back channel with high oxygen partial pressure. Using this method, we were able to control the oxygen vacancy concentration of the active layer so that it varied with depth. As a result, the turn-on voltage shift following a 10 000 s PBS of optimized VGA TFT was drastically improved from 12.0 to 5.6 V compared with a conventional a-IGZO TFT, without a significant decrease in the field effect mobility. These results came from the self-passivation effect and decrease in oxygen-vacancy-related trap sites of the VGA TFTs.

Electrically active induced energy levels and metastability of B and N vacancy-complexes in 4H–SiC

NASA Astrophysics Data System (ADS)

Igumbor, E.; Olaniyan, O.; Mapasha, R. E.; Danga, H. T.; Omotoso, E.; Meyer, W. E.

2018-05-01

Electrically active induced energy levels in semiconductor devices could be beneficial to the discovery of an enhanced p or n-type semiconductor. Nitrogen (N) implanted into 4H–SiC is a high energy process that produced high defect concentrations which could be removed during dopant activation annealing. On the other hand, boron (B) substituted for silicon in SiC causes a reduction in the number of defects. This scenario leads to a decrease in the dielectric properties and induced deep donor and shallow acceptor levels. Complexes formed by the N, such as the nitrogen-vacancy centre, have been reported to play a significant role in the application of quantum bits. In this paper, results of charge states thermodynamic transition level of the N and B vacancy-complexes in 4H–SiC are presented. We explore complexes where substitutional N/N or B/B sits near a Si (V) or C (V) vacancy to form vacancy-complexes (NV, NV, NV, NV, BV, BV, BV and BV). The energies of formation of the N related vacancy-complexes showed the NV to be energetically stable close to the valence band maximum in its double positive charge state. The NV is more energetically stable in the double negative charge state close to the conduction band minimum. The NV on the other hand, induced double donor level and the NV induced a double acceptor level. For B related complexes, the BV and BV were energetically stable in their single positive charge state close to the valence band maximum. As the Fermi energy is varied across the band gap, the neutral and single negative charge states of the BV become more stable at different energy levels. B and N related complexes exhibited charge state controlled metastability behaviour.

A 10-day vacancy period after cleaning and disinfection has no effect on the bacterial load in pig nursery units.

PubMed

Luyckx, K; Millet, S; Van Weyenberg, S; Herman, L; Heyndrickx, M; Dewulf, J; De Reu, K

2016-10-19

Biosecurity measures such as cleaning, disinfection and a vacancy period between production cycles on pig farms are essential to prevent disease outbreaks. No studies have tested the effect of a longer vacancy period on bacterial load in nursery units. The present study evaluated the effect of a 10-day vacancy period in pig nursery units on total aerobic flora, Enterococcus spp., Escherichia coli, faecal coliforms and methicillin resistant Staphylococcus aureus (MRSA). Three vacancy periods of 10 days were monitored, each time applied in 3 units. The microbiological load was measured before disinfection and at 1, 4, 7 and 10 days after disinfection. No significant decrease or increase in E. coli, faecal coliforms, MRSA and Enterococcus spp. was noticed. Total aerobic flora counts were the lowest on day 4 after disinfection (i.e. 4.07 log CFU/625 cm 2 ) (P < 0.05), but the difference with other sampling moments was limited (i.e. 0.6 log CFU/625 cm 2 ) and therefore negligible. Furthermore, this observation on day 4 was not confirmed for the other microbiological parameters. After disinfection, drinking nipples were still mostly contaminated with total aerobic flora (i.e. 5.32 log CFU/625 cm 2 ) and Enterococcus spp. (i.e. 95 % of the samples were positive) (P < 0.01); the feeding troughs were the cleanest location (total aerobic flora: 3.53 log CFU/625 cm 2 and Enterococcus spp.: 50 % positive samples) (P < 0.01). This study indicates that prolonging the vacancy period in nursery units to 10 days after disinfection with no extra biosecurity measures has no impact on the environmental load of total aerobic flora, E. coli, faecal coliforms, MRSA and Enterococcus spp..

5 CFR 9701.708 - Mandatory Removal Panel.

Code of Federal Regulations, 2010 CFR

2010-01-01

... terms of 3 years, except that the appointments of the initial MRP members will be for terms of 2, 3, and... the MRP must be independent, distinguished citizens of the United States who are well known for their... chosen to fill a vacancy on the MRP will be appointed for the unexpired term of the member who is...

Dependence of Ag/Ga composition ratio in AgGaSe2 thin film

NASA Astrophysics Data System (ADS)

Matsuo, H.; Yoshino, K.; Ikari, T.

2006-09-01

AgGaSe2 thin film was deposited on glass substrates by vacuum evaporation method. The starting material was mixed Ag2Se and Ga2Se3 powders. Ag/Ga ratios of the samples were 1.5, 1.2, 1.0, 0.8, 0.7 and 0.4. The samples were annealed from 100 to 600 °C for 10 min. After these processes, single phase AgGaSe2 thin films could be obtained except Ag/Ga ratio of 0.4 at annealing temperature of 600 °C. Ag-rich samples had large grain. On the other hand, Ga-rich samples had small grain. Furthermore, Ga-rich and Ag-rich samples indicated p- and n-types because of Ag- and/or Ga-vacancy and Se-vacancy, respectively.

Energetics of intrinsic defects in NiO and the consequences for its resistive random access memory performance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dawson, J. A., E-mail: jad95@cam.ac.uk; Guo, Y.; Robertson, J.

2015-09-21

Energetics for a variety of intrinsic defects in NiO are calculated using state-of-the-art ab initio hybrid density functional theory calculations. At the O-rich limit, Ni vacancies are the lowest cost defect for all Fermi energies within the gap, in agreement with the well-known p-type behaviour of NiO. However, the ability of the metal electrode in a resistive random access memory metal-oxide-metal setup to shift the oxygen chemical potential towards the O-poor limit results in unusual NiO behaviour and O vacancies dominating at lower Fermi energy levels. Calculated band diagrams show that O vacancies in NiO are positively charged at themore » operating Fermi energy giving it the advantage of not requiring a scavenger metal layer to maximise drift. Ni and O interstitials are generally found to be higher in energy than the respective vacancies suggesting that significant recombination of O vacancies and interstitials does not take place as proposed in some models of switching behaviour.« less

Characteristics of Au Migration and Concentration Distributions in Au-Doped HgCdTe LPE Materials

NASA Astrophysics Data System (ADS)

Sun, Quanzhi; Yang, Jianrong; Wei, Yanfeng; Zhang, Juan; Sun, Ruiyun

2015-08-01

Annealing techniques and secondary ion mass spectrometry have been used to study the characteristics of Au migration and concentration distributions in HgCdTe materials grown by liquid phase epitaxy. Secondary ion mass spectrometry measurements showed that Au concentrations had obvious positive correlations with Hg-vacancy concentration and dislocation density of the materials. Au atoms migrate toward regions of high Hg-vacancy concentration or move away from these regions when the Hg-vacancy concentration decreases during annealing. The phenomenon can be explained by defect chemical equilibrium theory if Au atoms have a very large migration velocity compared with Hg vacancies. Au atoms will also migrate toward regions of high dislocation density, leading to a peak concentration in the inter-diffusion region of HgCdTe materials near the substrate. By use of an Hg and Te-rich annealing technique, different concentration distributions of both Au atoms and Hg vacancies in HgCdTe materials were obtained, indicating that Au-doped HgCdTe materials can be designed and prepared to satisfy the requirements of HgCdTe devices.

ELECTRON IRRADIATION OF SOLIDS

DOEpatents

Damask, A.C.

1959-11-01

A method is presented for altering physical properties of certain solids, such as enhancing the usefulness of solids, in which atomic interchange occurs through a vacancy mechanism, electron irradiation, and temperature control. In a centain class of metals, alloys, and semiconductors, diffusion or displacement of atoms occurs through a vacancy mechanism, i.e., an atom can only move when there exists a vacant atomic or lattice site in an adjacent position. In the process of the invention highenergy electron irradiation produces additional vacancies in a solid over those normally occurring at a given temperature and allows diffusion of the component atoms of the solid to proceed at temperatures at which it would not occur under thermal means alone in any reasonable length of time. The invention offers a precise way to increase the number of vacancies and thereby, to a controlled degree, change the physical properties of some materials, such as resistivity or hardness.

Selection by current compliance of negative and positive bipolar resistive switching behaviour in ZrO2-x /ZrO2 bilayer memory

NASA Astrophysics Data System (ADS)

Huang, Ruomeng; Yan, Xingzhao; Morgan, Katrina A.; Charlton, Martin D. B.; (Kees de Groot, C. H.

2017-05-01

We report here a ZrO2-x /ZrO2-based bilayer resistive switching memory with unique properties that enables the selection of the switching mode by applying different electroforming current compliances. Two opposite polarity modes, positive bipolar and negative bipolar, correspond to the switching in the ZrO2 and ZrO2-x layer, respectively. The ZrO2 layer is proved to be responsible for the negative bipolar mode which is also observed in a ZrO2 single layer device. The oxygen deficient ZrO2-x layer plays the dominant role in the positive bipolar mode, which is exclusive to the bilayer memory. A systematic investigation of the ZrO2-x composition in the bilayer memory suggests that ZrO1.8 layer demonstrates optimum switching performance with low switching voltage, narrow switching voltage distribution and good cycling endurance. An excess of oxygen vacancies, beyond this composition, leads to a deterioration of switching properties. The formation and dissolution of the oxygen vacancy filament model has been proposed to explain both polarity switching behaviours and the improved properties in the bilayer positive bipolar mode are attributed to the confined oxygen vacancy filament size within the ZrO2-x layer.

Crystal structure refinement of ReSi1.75 with an ordered arrangement of silicon vacancies

NASA Astrophysics Data System (ADS)

Harada, Shunta; Hoshikawa, Hiroaki; Kuwabara, Kosuke; Tanaka, Katsushi; Okunishi, Eiji; Inui, Haruyuki

2011-08-01

The crystal structure and microstructure of ReSi1.75 were investigated by synchrotron X-ray diffraction combined with scanning transmission electron microscopy. ReSi1.75 contains an ordered arrangement of vacancies in Si sites in the underlying tetragonal C11b lattice of the MoSi2-type and the crystal structure is monoclinic with the space group Cm. Atomic positions of Si atoms near vacancies are considerably displaced from the corresponding positions in the parent C11b structure, and they exhibit anomalously large local thermal vibration accompanied by large values of atomic displacement parameter. There are four differently-oriented domains with two of them being related to each other by the 90° rotation about the c-axis of the underlying C11b lattice and the other two being their respective twins. The habit planes for domain boundaries observed experimentally are consistent with those predicted with ferroelastic theory.

Magnetism of a relaxed single atom vacancy in graphene

NASA Astrophysics Data System (ADS)

Wu, Yunyi; Hu, Yonghong; Xue, Li; Sun, Tieyu; Wang, Yu

2018-04-01

It has been suggested in literature that defects in graphene (e.g. absorbed atoms and vacancies) may induce magnetizations due to unpaired electrons. The nature of magnetism, i.e. ferromagnetic or anti-ferromagnetic, is dependent on a number of structural factors including locations of magnetic moments and lattice symmetry. In the present work we investigated the influence of a relaxed single atom vacancy in garphnene on magnetization which were obtained under different pinning boundary conditions, aiming to achieve a better understanding of the magnetic behaviors of graphene. Through first principles calculations, we found that major spin polarizations occur on atoms that deviate slightly from their original lattice positions, and pinning boundaries could also affect the relaxed positions of atoms and determine which atom(s) would become the main source(s) of total spin polarizations and magnetic moments. When the pinning boundary condition is free, a special non-magnetic and semi-conductive structure may be obtained, suggesting that magnetization should more readily occur under pinning boundary conditions.

Temperature-dependent resistance switching in SrTiO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jian-kun; University of Chinese Academy of Sciences, Beijing 100049; Ma, Chao

2016-06-13

Resistance switching phenomena were studied by varying temperature in SrTiO{sub 3} single crystal. The resistance hysteresis loops appear at a certain temperature ranging from 340 K to 520 K. With the assistance of 375 nm ultraviolet continuous laser, the sample resistance is greatly reduced, leading to a stable effect than that in dark. These resistance switching phenomena only exist in samples with enough oxygen vacancies, which is confirmed by spherical aberration-corrected scanning transmission electron microscopy measurements, demonstrating an important role played by oxygen vacancies. At temperatures above 340 K, positively charged oxygen vacancies become mobile triggered by external electric field, and the resistance switchingmore » effect emerges. Our theoretical results based on drift-diffusion model reveal that the built-in field caused by oxygen vacancies can be altered under external electric field. Therefore, two resistance states are produced under the cooperative effect of built-in field and external field. However, the increasing mobility of oxygen vacancies caused by higher temperature promotes internal electric field to reach equilibrium states quickly, and suppresses the hysteresis loops above 420 K.« less

Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

NASA Astrophysics Data System (ADS)

Majidi, Soleyman; Achour, Amine; Rai, D. P.; Nayebi, Payman; Solaymani, Shahram; Beryani Nezafat, Negin; Elahi, Seyed Mohammad

In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone-Wales (SW) defects in SnC nanosheets by using density-functional theory (DFT). We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV.

STATE DEPARTMENT: Staffing Shortfalls and Ineffective Assignment System Compromise Diplomatic Readiness at Hardship Posts

DTIC Science & Technology

2002-06-01

its permanent positions—both in terms of the number and types of employees in its workforce . Therefore, it is difficult for the department to ensure...in its Foreign Service overseas workforce . Many positions at hardship posts, including some of strategic importance to the United States, remain... workforce are in hardship posts, which have a vacancy rate of 12.6 percent, compared with a vacancy rate of 8.4 percent in nonhardship posts

Vacancy-induced ferromagnetism in ZnO probed by spin-polarized positron annihilation spectroscopy

NASA Astrophysics Data System (ADS)

Maekawa, Masaki; Abe, Hiroshi; Miyashita, Atsumi; Sakai, Seiji; Yamamoto, Shunya; Kawasuso, Atsuo

2017-04-01

We investigated the ferromagnetism of ZnO induced by oxygen implantation by using spin-polarized positron annihilation spectroscopy together with magnetization measurements. The magnetization measurements showed the appearance of ferromagnetism after oxygen implantation and its disappearance during post-implantation annealing at temperatures above 573 K. The Doppler broadening of annihilation radiation (DBAR) spectrum showed asymmetry upon field reversal after oxygen implantation. The obtained differential DBAR spectrum between positive and negative magnetic fields was well-explained with a theoretical calculation considering zinc vacancies. The disappearance of the field-reversal asymmetry of the DBAR spectrum as a result of annealing agreed with the observations of ferromagnetism by magnetization measurements. These results suggest the radiation-induced zinc vacancies to be the source of the observed ferromagnetism of ZnO.

Effects of dilute substitutional solutes on interstitial carbon in α-Fe: Interactions and associated carbon diffusion from first-principles calculations

NASA Astrophysics Data System (ADS)

Liu, Peitao; Xing, Weiwei; Cheng, Xiyue; Li, Dianzhong; Li, Yiyi; Chen, Xing-Qiu

2014-07-01

By means of first-principles calculations coupled with the kinetic Monte Carlo simulations, we have systematically investigated the effects of dilute substitutional solutes on the behaviors of carbon in α-Fe. Our results uncover the following. (i) Without the Fe vacancy the interactions between most solutes and carbon are repulsive due to the strain relief, whereas Mn has a weak attractive interaction with its nearest-neighbor carbon due to the local ferromagnetic coupling effect. (ii) The presence of the Fe vacancy results in attractive interactions of all the solutes with carbon. In particular, the Mn-vacancy pair shows an exceptionally large binding energy of -0.81 eV with carbon. (iii) The alloying addition significantly impacts the atomic-scale concentration distributions and chemical potential of carbon in the Fe matrix. Among them, Mn and Cr increase the carbon chemical potential, whereas Al and Si reduce it. (iv) Within the dilute scale of the alloying solution, the solute concentration- and temperature-dependent carbon diffusivities demonstrate that Mn has a little impact on the carbon diffusion, whereas Cr (Al or Si) remarkably retards the carbon diffusion. Our results provide a certain implication for better understanding the experimental observations related with the carbon solubility limit, carbon microsegregation, and carbide precipitations in the ferritic steels.

Probing defects in chemically synthesized ZnO nanostrucures by positron annihilation and photoluminescence spectroscopy

NASA Astrophysics Data System (ADS)

Chaudhuri, S. K.; Ghosh, Manoranjan; Das, D.; Raychaudhuri, A. K.

2010-09-01

The present article describes the size induced changes in the structural arrangement of intrinsic defects present in chemically synthesized ZnO nanoparticles of various sizes. Routine x-ray diffraction and transmission electron microscopy have been performed to determine the shapes and sizes of the nanocrystalline ZnO samples. Detailed studies using positron annihilation spectroscopy reveals the presence of zinc vacancy. Whereas analysis of photoluminescence results predict the signature of charged oxygen vacancies. The size induced changes in positron parameters as well as the photoluminescence properties, has shown contrasting or nonmonotonous trends as size varies from 4 to 85 nm. Small spherical particles below a critical size (˜23 nm) receive more positive surface charge due to the higher occupancy of the doubly charge oxygen vacancy as compared to the bigger nanostructures where singly charged oxygen vacancy predominates. This electronic alteration has been seen to trigger yet another interesting phenomenon, described as positron confinement inside nanoparticles. Finally, based on all the results, a model of the structural arrangement of the intrinsic defects in the present samples has been reconciled.

Lattice constant in nonstoichiometric uranium dioxide from first principles

NASA Astrophysics Data System (ADS)

Bruneval, Fabien; Freyss, Michel; Crocombette, Jean-Paul

2018-02-01

Nonstoichiometric uranium dioxide experiences a shrinkage of its lattice constant with increasing oxygen content, in both the hypostoichiometric and the hyperstoichiometric regimes. Based on first-principles calculations within the density functional theory (DFT)+U approximation, we have developed a point defect model that accounts for the volume of relaxation of the most significant intrinsic defects of UO2. Our point defect model takes special care of the treatment of the charged defects in the equilibration of the model and in the determination of reliable defect volumes of formation. In the hypostoichiometric regime, the oxygen vacancies are dominant and explain the lattice constant variation with their surprisingly positive volume of relaxation. In the hyperstoichiometric regime, the uranium vacancies are predicted to be the dominating defect,in contradiction with experimental observations. However, disregarding uranium vacancies allows us to recover a good match for the lattice-constant variation as a function of stoichiometry. This can be considered a clue that the uranium vacancies are indeed absent in UO2 +x, possibly due to the very slow diffusion of uranium.

Highly mobile oxygen holes in magnesium oxide

NASA Technical Reports Server (NTRS)

Freund, Minoru M.; Freund, Friedemann; Batllo, Francois

1989-01-01

High-purity MgO exhibits an unexpected giant anomaly of the apparent static dielectric constant and a positive surface charge of the order of 5 x 10 to the 21st/cu cm in the top 15 nm. It is postulated that the MgO matrix contains traces of peroxy defects, O2(2-), associated with Mg(2+) vacancies. Above approximately 400 C the O2(2-) dissociates to vacancy bound O(-) and highly mobile O(-) states, which diffuse to the surface, giving rise to a high surface conductivity.

32 CFR 191.6 - Procedures.

Code of Federal Regulations, 2014 CFR

2014-07-01

... and a likelihood of vacancies (e.g., science and engineering positions). (11) Develop procedures for... computer support of employees with disabilities consistent with DoD participation in activities of the...

32 CFR 191.6 - Procedures.

Code of Federal Regulations, 2011 CFR

2011-07-01

... and a likelihood of vacancies (e.g., science and engineering positions). (11) Develop procedures for... computer support of employees with disabilities consistent with DoD participation in activities of the...

32 CFR 191.6 - Procedures.

Code of Federal Regulations, 2013 CFR

2013-07-01

... and a likelihood of vacancies (e.g., science and engineering positions). (11) Develop procedures for... computer support of employees with disabilities consistent with DoD participation in activities of the...

32 CFR 191.6 - Procedures.

Code of Federal Regulations, 2012 CFR

2012-07-01

... and a likelihood of vacancies (e.g., science and engineering positions). (11) Develop procedures for... computer support of employees with disabilities consistent with DoD participation in activities of the...

RECRUITMENT OF U.S. CITIZENS FOR VACANCIES IN IAEA SAFEGUARDS

DOE Office of Scientific and Technical Information (OSTI.GOV)

PEPPER,S.E.; DECARO,D.; WILLIAMS,G.

The International Atomic Energy Agency (IAEA) relies on its member states to assist with recruiting qualified individuals for positions within the IAEA's secretariat. It is important that persons within and outside the US nuclear and safeguards industries become aware of career opportunities available at the IAEA, and informed about important vacancies. The IAEA has established an impressive web page to advertise opportunities for employment. However, additional effort is necessary to ensure that there is sufficient awareness in the US of these opportunities, and assistance for persons interested in taking positions at the IAEA. In 1998, the Subgroup on Safeguards Technicalmore » Support (SSTS) approved a special task under the US Support Program to IAEA Safeguards (USSP) for improving US efforts to identify qualified candidates for vacancies in IAEA's Department of Safeguards. The International Safeguards Project Office (ISPO) developed a plan that includes increased advertising, development of a web page to support US recruitment efforts, feedback from the US Mission in Vienna, and interaction with other recruitment services provided by US professional organizations. The main purpose of this effort is to educate US citizens about opportunities at the IAEA so that qualified candidates can be identified for the IAEA's consideration.« less

Oxygen vacancy effect on photoluminescence of KNb3O8 nanosheets

NASA Astrophysics Data System (ADS)

Li, Rui; Liu, Liying; Ming, Bangming; Ji, Yuhang; Wang, Ruzhi

2018-05-01

Fungus-like potassium niobate (KNb3O8) nanosheets have been synthesized on indium-doped tin oxide (ITO) glass substrates by a simple and environmental friendly two-step hydrothermal process. The prepared samples have been characterized by using X-ray Diffraction (XRD), Field Emission Scanning Electron Microscope (FESEM), High Resolution Transmission Electron Microscope (HRTEM), Fourier Transform Infra-Red Spectroscopy (FTIR), Raman Spectroscopy and X-ray Photoelectron Spectroscopy (XPS). Furthermore, the photoluminescence (PL) of KNb3O8 nanosheets have been systematically studied. The results showed that the PL spectrum is between 300 and 645 nm with a 325 nm light excitation, which is divided into some sub-peaks. It is different from the perfect KNb3O8 nanosheets whose PL emission peaks located at near 433 nm. It should be originated from the effect of the oxygen (O) vacancies in the KNb3O8 nanosheets, which the PLs peaks can be found at about 490 nm and 530 nm by different position of O vacancy. The experimental results are in accordance with the first-principles calculations. Our results may present a feasible clue to estimate the defect position in KNb3O8 by the shape analysis of its spectrum of PLs.

Beyond Military Service: An Analysis of United States Naval Academy Graduates’ Civilian Career Experiences

DTIC Science & Technology

2005-09-01

the Office of Institutional Research at the United States Naval Academy managed the data from the online survey and transferred it for both John...each authorized academy at any one time. Normally, he has one or two vacancies each year.” ( Online Instruction on the Vice-President Nomination... Online Catalog Academic, 2005, page 5-6) Both programs are exceptionally competitive. The USNA strives to maintain small classes—less than 18

Single-Crystalline Ultrathin Co 3O 4 Nanosheets with Massive Vacancy Defects for Enhanced Electrocatalysis

DOE PAGES

Cai, Zhao; Bi, Yongmin; Hu, Enyuan; ...

2017-09-18

The role of vacancy defects is demonstrated to be positive in various energy-related processes. However, introducing vacancy defects into single-crystalline nanostructures with given facets and studying their defect effect on electrocatalytic properties remains a great challenge. Here this paper deliberately introduces oxygen defects into single-crystalline ultrathin Co 3O 4 nanosheets with O-terminated {111} facets by mild solvothermal reduction using ethylene glycol under alkaline condition. As-prepared defect-rich Co 3O 4 nanosheets show a low overpotential of 220 mV with a small Tafel slope of 49.1 mV dec -1 for the oxygen evolution reaction (OER), which is among the best Co-based OERmore » catalysts to date and even more active than the state-of-the-art IrO 2 catalyst. Such vacancy defects are formed by balancing with reducing environments under solvothermal conditions, but are surprisingly stable even after 1000 cycles of scanning under OER working conditions. Density functional theory plus U calculation attributes the enhanced performance to the oxygen vacancies and consequently exposed second-layered Co metal sites, which leads to the lowered OER activation energy of 2.26 eV and improved electrical conductivity. Finally, this mild solvothermal reduction concept opens a new door for the understanding and future designing of advanced defect-based electrocatalysts.« less

Single-Crystalline Ultrathin Co 3O 4 Nanosheets with Massive Vacancy Defects for Enhanced Electrocatalysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cai, Zhao; Bi, Yongmin; Hu, Enyuan

The role of vacancy defects is demonstrated to be positive in various energy-related processes. However, introducing vacancy defects into single-crystalline nanostructures with given facets and studying their defect effect on electrocatalytic properties remains a great challenge. Here this paper deliberately introduces oxygen defects into single-crystalline ultrathin Co 3O 4 nanosheets with O-terminated {111} facets by mild solvothermal reduction using ethylene glycol under alkaline condition. As-prepared defect-rich Co 3O 4 nanosheets show a low overpotential of 220 mV with a small Tafel slope of 49.1 mV dec -1 for the oxygen evolution reaction (OER), which is among the best Co-based OERmore » catalysts to date and even more active than the state-of-the-art IrO 2 catalyst. Such vacancy defects are formed by balancing with reducing environments under solvothermal conditions, but are surprisingly stable even after 1000 cycles of scanning under OER working conditions. Density functional theory plus U calculation attributes the enhanced performance to the oxygen vacancies and consequently exposed second-layered Co metal sites, which leads to the lowered OER activation energy of 2.26 eV and improved electrical conductivity. Finally, this mild solvothermal reduction concept opens a new door for the understanding and future designing of advanced defect-based electrocatalysts.« less

77 FR 7170 - National Boating Safety Advisory Council; Vacancies

Federal Register 2010, 2011, 2012, 2013, 2014

2012-02-10

... specific problems. We will consider applications for seven positions that expire or become vacant on... race, color, religion, sex, national origin, political affiliation, sexual orientation, gender identity...

Exact ab initio transport coefficients in bcc Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys

NASA Astrophysics Data System (ADS)

Messina, Luca; Nastar, Maylise; Garnier, Thomas; Domain, Christophe; Olsson, Pär

2014-09-01

Defect-driven diffusion of impurities is the major phenomenon leading to formation of embrittling nanoscopic precipitates in irradiated reactor pressure vessel (RPV) steels. Diffusion depends strongly on the kinetic correlations that may lead to flux coupling between solute atoms and point defects. In this work, flux coupling phenomena such as solute drag by vacancies and radiation-induced segregation at defect sinks are systematically investigated for six bcc iron-based dilute binary alloys, containing Cr, Cu, Mn, Ni, P, and Si impurities, respectively. First, solute-vacancy interactions and migration energies are obtained by means of ab initio calculations; subsequently, self-consistent mean field theory is employed in order to determine the exact Onsager matrix of the alloys. This innovative multiscale approach provides a more complete treatment of the solute-defect interaction than previous multifrequency models. Solute drag is found to be a widespread phenomenon that occurs systematically in ferritic alloys and is enhanced at low temperatures (as for instance RPV operational temperature), as long as an attractive solute-vacancy interaction is present, and that the kinetic modeling of bcc alloys requires the extension of the interaction shell to the second-nearest neighbors. Drag occurs in all alloys except Fe(Cr); the transition from dragging to nondragging regime takes place for the other alloys around (Cu, Mn, Ni) or above (P, Si) the Curie temperature. As far as only the vacancy-mediated solute migration is concerned, Cr depletion at sinks is foreseen by the model, as opposed to the other impurities which are expected to enrich up to no less than 1000 K. The results of this study confirm the current interpretation of the hardening processes in ferritic-martensitic steels under irradiation.

Controlling electron transfer processes on insulating surfaces with the non-contact atomic force microscope.

PubMed

Trevethan, Thomas; Shluger, Alexander

2009-07-01

We present the results of theoretical modelling that predicts how a process of transfer of single electrons between two defects on an insulating surface can be induced using a scanning force microscope tip. A model but realistic system is employed which consists of a neutral oxygen vacancy and a noble metal (Pt or Pd) adatom on the MgO(001) surface. We show that the ionization potential of the vacancy and the electron affinity of the metal adatom can be significantly modified by the electric field produced by an ionic tip apex at close approach to the surface. The relative energies of the two states are also a function of the separation of the two defects. Therefore the transfer of an electron from the vacancy to the metal adatom can be induced either by the field effect of the tip or by manipulating the position of the metal adatom on the surface.

Evolution of native point defects in ZnO bulk probed by positron annihilation spectroscopy

NASA Astrophysics Data System (ADS)

Peng, Cheng-Xiao; Wang, Ke-Fan; Zhang, Yang; Guo, Feng-Li; Weng, Hui-Min; Ye, Bang-Jiao

2009-05-01

This paper studies the evolution of native point defects with temperature in ZnO single crystals by positron lifetime and coincidence Doppler broadening (CDB) spectroscopy, combined with the calculated results of positron lifetime and electron momentum distribution. The calculated and experimental results of the positron lifetime in ZnO bulk ensure the presence of zinc monovacancy, and zinc monovacancy concentration begins to decrease above 600 °C annealing treatment. CDB is an effective method to distinguish the elemental species, here we combine this technique with calculated electron momentum distribution to determine the oxygen vacancies, which do not trap positrons due to their positive charge. The CDB spectra show that oxygen vacancies do not appear until 600 °C annealing treatment, and increase with the increase of annealing temperature. This study supports the idea that green luminescence has a close relation with oxygen vacancies.

Vacancy-fluorine complexes and their impact on the properties of metal-oxide transistors with high-k gate dielectrics studied using monoenergetic positron beams

NASA Astrophysics Data System (ADS)

Uedono, A.; Inumiya, S.; Matsuki, T.; Aoyama, T.; Nara, Y.; Ishibashi, S.; Ohdaira, T.; Suzuki, R.; Miyazaki, S.; Yamada, K.

2007-09-01

Vacancy-fluorine complexes in metal-oxide semiconductors (MOS) with high-k gate dielectrics were studied using a positron annihilation technique. F+ ions were implanted into Si substrates before the deposition of gate dielectrics (HfSiON). The shift of threshold voltage (Vth) in MOS capacitors and an increase in Fermi level position below the HfSiON/Si interface were observed after F+ implantation. Doppler broadening spectra of the annihilation radiation and positron lifetimes were measured before and after HfSiON fabrication processes. From a comparison between Doppler broadening spectra and those obtained by first-principles calculation, the major defect species in Si substrates after annealing treatment (1050 °C, 5 s) was identified as vacancy-fluorine complexes (V3F2). The origin of the Vth shift in the MOS capacitors was attributed to V3F2 located in channel regions.

The development of a wide field UV imager for planetary space missions

NASA Astrophysics Data System (ADS)

Molyneux, Philippa Mary

2012-03-01

This thesis describes experimental work carried out on bilayer manganites with the general composition R{2-2x}A{1+2x}Mn2O7, where R is a trivalent rare earth cation and A is a divalent alkaline-earth cation. Experiments have been carried out primarily using Scanning Tunnelling Microscopy (STM) and Spectroscopy (STS); bulk electrical transport, MPMS and LEED measurements have also been made. The primary results are obtained from single crystal samples of PrSr2Mn2O7. This compound provides a surface suitable for STM study when cleaved at low temperature in ultra-high vacuum: atomic resolution can be readily achieved. The expected square lattice is observed, together with a larger scale surface modulation which is not presently explained. In some areas of the PrSr2Mn2O7 surface a population of adatoms and surface vacancies is observed. STS data indicate that adatoms carry a negative charge compared to the rest of the surface, and vacancies a positive charge: the adatoms and vacancies are interpreted as oxygen adatoms and oxygen vacancies. A detailed study is made of the oxygen adatoms and vacancies: this is believed to be the firrst such study made on a manganite surface. Oxygen adatoms on the PrSr2Mn2O7 surface are found to be mobile: hopping and adatom-vacancy recombination are observed. Additional results are reported on the layered manganite compound La{2-2x}Sr{1+2x}Mn2O7 at a range of cation doping x. For the LaSr2Mn2O7 compound (x = 0.5) spectroscopic variation has been identified in a variable-temperature STS survey. This indicates the coexistence of two surface electronic phases, possibly the charge ordered and antiferromagnetic phases.

Characterization of an F-center in an alkali halide cluster

NASA Astrophysics Data System (ADS)

Bader, R. F. W.; Platts, J. A.

1997-11-01

The removal of a fluorine atom from its central position in a cubiclike Li14F13+ cluster creates an F-center vacancy that may or may not be occupied by the remaining odd electron. The topology exhibited by the electron density in Li14F12+, the F-center cluster, enables one to make a clear distinction between the two possible forms that the odd electron can assume. If it possesses a separate identity, then a local maximum in the electron density will be found within the vacancy and the F-center will behave quantum mechanically as an open system, bounded by a surface of local zero flux in the gradient vector field of the electron density. If, however, the density of the odd electron is primarily delocalized onto the neighboring ions, then a cage critical point, a local minimum in the density, will be found at the center of the vacancy. Without an associated local maximum, the vacancy has no boundary and is undefined. Self-consistent field (SCF) calculations with geometry optimization of the Li14F13+ cluster and of the doublet state of Li14F12+ show that the creation of the central vacancy has only a minor effect upon the geometry of the cluster, the result of a local maximum in the electron density being formed within the vacancy. Thus the F-center is the physical manifestation of a non-nuclear attractor in the electron density. It is consequently a proper open system with a definable set of properties, the most characteristic being its low kinetic energy per electron. In addition to determining the properties of the F-center, the effect of its formation on the energies, volumes, populations, both electron and spin, and electron localizations of the ions in the cluster are determined.

Defect engineering of the electronic transport through cuprous oxide interlayers

NASA Astrophysics Data System (ADS)

Fadlallah, Mohamed M.; Eckern, Ulrich; Schwingenschlögl, Udo

2016-06-01

The electronic transport through Au-(Cu2O)n-Au junctions is investigated using first-principles calculations and the nonequilibrium Green’s function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu2O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work.

The stability of vacancy clusters and their effect on helium behaviors in 3C-SiC

NASA Astrophysics Data System (ADS)

Sun, Jingjing; Li, B. S.; You, Yu-Wei; Hou, Jie; Xu, Yichun; Liu, C. S.; Fang, Q. F.; Wang, Z. G.

2018-05-01

We have carried out systematical ab initio calculations to study the stability of vacancy clusters and their effect on helium behaviors in 3C-SiC. It is found that the formation energies of vacancy clusters containing only carbon vacancies are the lowest although the vacancies are not closest to each other, while the binding energies of vacancy clusters composed of both silicon and carbon vacancies in the closest neighbors to each other are the highest. Vacancy clusters can provide with free space for helium atoms to aggregate, while interstitial sites are not favorable for helium atoms to accumulate. The binding energies of vacancy clusters with helium atoms increase almost linearly with the ratio of helium to vacancy, n/m. The binding strength of vacancy cluster having the participation of the silicon vacancy with helium is relatively stronger than that without silicon vacancy. The vacancy clusters with more vacancies can trap helium atoms more tightly. With the presence of vacancy clusters in the material, the diffusivity of helium will be significantly reduced. Moreover, the three-dimension electron density is calculated to analyze the interplay of vacancy clusters with helium.

Engineered arrays of nitrogen-vacancy color centers in diamond based on implantation of CN- molecules through nanoapertures

NASA Astrophysics Data System (ADS)

Spinicelli, P.; Dréau, A.; Rondin, L.; Silva, F.; Achard, J.; Xavier, S.; Bansropun, S.; Debuisschert, T.; Pezzagna, S.; Meijer, J.; Jacques, V.; Roch, J.-F.

2011-02-01

We report a versatile method for engineering arrays of nitrogen-vacancy (NV) color centers in diamond at the nanoscale. The defects were produced in parallel by ion implantation through 80 nm diameter apertures patterned using electron beam lithography in a polymethyl methacrylate (PMMA) layer deposited on a diamond surface. The implantation was performed with CN- molecules that increased the NV defect-formation yield. This method could enable the realization of a solid-state coupled-spin array and could be used for positioning an optically active NV center on a photonic microstructure.

Vacancy Defects as Compensating Centers in Mg-Doped GaN

NASA Astrophysics Data System (ADS)

Hautakangas, S.; Oila, J.; Alatalo, M.; Saarinen, K.; Liszkay, L.; Seghier, D.; Gislason, H. P.

2003-04-01

We apply positron annihilation spectroscopy to identify VN-MgGa complexes as native defects in Mg-doped GaN. These defects dissociate in postgrowth annealings at 500 800 °C. We conclude that VN-MgGa complexes contribute to the electrical compensation of Mg as well as the activation of p-type conductivity in the annealing. The observation of VN-MgGa complexes confirms that vacancy defects in either the N or Ga sublattice are abundant in GaN at any position of the Fermi level during growth, as predicted previously by theoretical calculations.

Optical detection of electron paramagnetic resonance in room-temperature electron-irradiated ZnO

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vlasenko, L.S.; Watkins, G.D.

The dominant defect observed in the photoluminescence (PL) of room-temperature electron-irradiated ZnO by optical detection of electron paramagnetic resonance (ODEPR) is determined to be the positively charged oxygen vacancy (V{sub O}{sup +}). Its spectrum, labeled L3, was previously observed in a 4.2 K in situ irradiation study [Yu. V. Gorelkinskii and G. D. Watkins, Phys. Rev. B 69, 115212 (2004)], but it was thought there not to be stable at room temperature and was not identified. Here it is found to be stable to 400 deg. C, where it disappears. It is observed as a competing process (negative signal) tomore » the dominant PL band produced by the irradiation at {approx}700 nm, but is positive in a weaker band at {approx}600 nm. Models are presented for its electrical level position in the gap to explain the results. Two other ODEPR signals are also detected, one of which is tentatively identified as also associated with the oxygen vacancy.« less

1994 Entry-Level Athletic Training Salaries

PubMed Central

Moss, Crayton L.

1996-01-01

In this study, I examined salaries for entry-level positions in athletic training during the year 1994. An entry-level position was defined as a position to be filled with an athletic trainer certified by the NATA, with no full-time paid employment experience. According to the “Placement Vacancy Notice” (NATA, Dallas, TX) and “BYLINE” (Athletic Trainer Services, Inc, Mt Pleasant, MI), there were 432 entry-level vacancies in hospital/clinics, college/universities, and high school settings. A total of 271 surveys (63%) were returned. Overall, beginning salaries for entry-level athletic training positions were $23,228 (±$3,177) for a bachelor's degree and $25,362 (±$3,883) for a master's degree. A stipend ($4,216 ± $2,039) was included in 86% of the high school positions. The term of contract for high school was usually a 10-month position (10.0 ± .9 months), hospital/clinic, 12-months (11.7 ± .7 months), while the college/university varied from 9 to 12 months (10.5 ± 1.2 months). Also included in the study was fringe benefit information: pension (other than Social Security), life, medical, dental, and vision insurance. Continued studies are recommended to establish salary norms and trends for entry-level positions so that athletic trainers will understand what monetary compensation to expect for their services. PMID:16558367

Electron paramagnetic resonance of Nb-doped BaTiO3 ceramics with positive temperature coefficient of resistivity

NASA Astrophysics Data System (ADS)

Jida, Shin'suke; Miki, Toshikatsu

1996-11-01

Paramagnetic centers in Nb-doped BaTiO3 ceramics are measured at 77-500 K by electron paramagnetic resonance (EPR) for investigating the role of the centers on the well-known positive temperature coefficient of resistivity (PTCR) effect (PTCR at the Curie temperature). EPR detects four signals; an anisotropically broad singlet signal at g=2.005, a sextet signal due to Mn2+, a Cr3+ signal, and a Ti3+ signal. The former two signals arise in the rhombohedral and cubic phases, but disappear in the tetragonal and orthorhombic phases. The Cr3+ signal appears in all of the phases, while the Ti3+ signal is detected only at low temperatures. The singlet signal also arises in undoped, barium-deficient BaTiO3 ceramics, therefore the signal is attributable to barium-vacancy-associated centers rather than Nb4+ ions or Fe3+ ions proposed by several authors. In this article, we propose that the singlet signal is due to vacancy-pairs of VBa-F+ type, i.e., the vacancy pair of VBa-VO capturing one electron. The electrical resistivity data show a polaronic character of low-temperature conduction and a high resistivity jump around the Curie temperature. The low-temperature polaronic conduction is explained in terms of electron-hopping between Ti4+ and Ti3+ ions. The resistivity jump at the Curie temperature occurs along with the EPR intensity increase of the singlet signal, the Mn2+ signal and the Cr3+ signal. We conclude that the PTCR of Nb-doped BaTiO3 ceramics is strongly associated with the trap activation of the VBa-VO vacancy-pairs and manganese centers at the tetragonal-to-cubic transition.

Update on the diagnostic radiology employment market: findings through 2006-2007.

PubMed

Sunshine, Jonathan H; Maynard, C Douglas

2007-10-01

To describe the employment market for diagnostic radiologists in 2006-2007, with attention to differences among subspecialties. The authors conducted the most recent in a series of annual surveys of vacancies in academic departments and obtained data from the placement service of the American College of Radiology (ACR), its Professional Bureau, during its operation at the annual meeting of the Radiological Society of North America. The two data series were correlated. The percentage of academic vacancies in each subspecialty was compared with the percentage of academic radiologists in that subspecialty. Job listings per job seeker at the placement service, which serves both community and academic positions, were 0.72 for 2007 compared with approximately 1.1 to 1.2 for 2003 to 2006 and variation from 0.25 to 3.8 in the preceding decade. The correlation of the two data series was 0.84 (P = .08) for the 5 years for which both are available. Particularly high ratios of academic vacancies to academic radiologists were found for interventional radiology and breast imaging; particularly low ratios were found for neuroradiology and nuclear radiology. The job market remains very much intermediate between the highs and lows that have occurred since 1990, but finding highly desirable jobs is likely to be somewhat more difficult, and filling vacancies somewhat easier, in 2007 than in the past few years. Interventional radiology and breast imaging are the subspecialties in which academic positions are most difficult to fill; neuroradiology and nuclear radiology seem to be at the opposite end of the spectrum. The same differences across subspecialties are probably found in community practice, given the strong correlation of the two data series.

Sport Management Survey. Employment Perspectives.

ERIC Educational Resources Information Center

Quain, Richard J.; Parks, Janet B.

1986-01-01

A survey of sport management positions was designed to determine projected vacancy rates in six sport management career areas. Respondents to the survey were also questioned regarding their awareness of college professional preparation programs. Results are presented. (MT)

Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy

NASA Astrophysics Data System (ADS)

Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

2017-05-01

Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy.

PubMed

Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

2017-01-01

Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

Community College Administrative Roles in Identifying Faculty for Future Management Positions: A Phenomenological Study of Retired Administrators

ERIC Educational Resources Information Center

Knirk, Brian Doyle

2013-01-01

The community college system is beginning to see waves of retirements at all levels of the administrative structure. These retirements, in conjunction with expected growth in administrative positions, will result in system-wide administrative vacancies. Community colleges not already seeking new leaders are likely to find themselves in the midst…

76 FR 28260 - Self-Regulatory Organizations; Notice of Filing and Immediate Effectiveness of Proposed Rule...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-05-16

... that in the event of a board vacancy, specifically a Member Representative Director position, the... increase in the size of the Board results in the creation of a new Member Representative Director position... member of the Exchange. By way of example, an Inactive Nominee would be activated in the event of an...

N vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in TiN studied by ab-initio and classical molecular dynamics

NASA Astrophysics Data System (ADS)

Sangiovanni, Davide G.; Alling, Björn; Hultman, Lars; Abrikosov, Igor A.

2015-03-01

We use ab-initio and classical molecular dynamics (AIMD, CMD) to simulate diffusion of N vacancy and N self-interstitial point-defects in B1 TiN. The physical properties of TiN, important material system for thin film and coatings applications, are largely dictated by concentration and mobility of point defects. We determine N dilute-point-defect diffusion pathways, activation energies, attempt frequencies, and diffusion coefficients as a function of temperature. In addition, MD simulations reveal an unanticipated atomistic process, which controls the spontaneous formation of N-self-interstitial/N-vacancy pairs (Frenkel pairs) in defect-free TiN. This entails that a N lattice atom leaves its bulk position and bonds to a neighboring N lattice atom. In most cases, Frenkel-pair NI and NV recombine within a fraction of ns; 50% of these processes result in the exchange of two nitrogen lattice atoms. Occasionally, however, Frenkel-pair N-interstitial atoms permanently escape from the anion vacancy site, thus producing unpaired NI and NV point defects. The Knut and Alice Wallenberg foundation (Isotope Project, 2011.0094), the Swedish Research Council (VR) Linköping Linnaeus Initiative LiLi-NFM (Grant 2008-6572), and the Swedish Government Strategic Research (Grant MatLiU 2009-00971).

Electrode influence on the number of oxygen vacancies at the gate/high-κ dielectric interface in nanoscale MIM capacitors

NASA Astrophysics Data System (ADS)

Stojanovska-Georgievska, Lihnida

2015-02-01

In this paper, a particular attention has been paid in determining the impact of the type of top electrode (the gate), on the overall characteristics of the examined metal-insulator-metal structures, that contain doped Ta2O5:Hf high-κ dielectric as an insulator. For that purpose MIM capacitors with different metal gates (conventional Al and also W, Au, Pt, Mo, TiN, Ta) were formed. The results obtained, consider both the influence of metal work function and oxygen affinity, as possible reasons for increasing of number of oxygen vacancies at the gate/dielectric interface. Here we use capacitance-voltage alteration (C-V measurements) under constant current stress (CCS) conditions as characterization technique. The measurements show grater creation of positive oxygen vacancies in the case of metal electrodes with high work function, like Au and Pt, for almost one order of magnitude. It is also indicative that these metals have also the lowest values of heat of oxygen formation, which also favors the creation of oxygen vacancies. All results are discussed taking into consideration the nanoscale thickness of the dielectric layer (of the order of 8 nm), implicating the stronger effect of interface properties on the overall behavior rather than the one originating from the bulk of material.

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B 1 TiN studied by ab initio and classical molecular dynamics with optimized potentials

NASA Astrophysics Data System (ADS)

Sangiovanni, D. G.; Alling, B.; Steneteg, P.; Hultman, L.; Abrikosov, I. A.

2015-02-01

We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in B 1 TiN. TiN MEAM parameters are optimized to obtain CMD nitrogen point-defect jump rates in agreement with AIMD predictions, as well as an excellent description of Ti Nx(˜0.7

Temporal and voltage stress stability of high performance indium-zinc-oxide thin film transistors

NASA Astrophysics Data System (ADS)

Song, Yang; Katsman, Alexander; Butcher, Amy L.; Paine, David C.; Zaslavsky, Alexander

2017-10-01

Thin film transistors (TFTs) based on transparent oxide semiconductors, such as indium zinc oxide (IZO), are of interest due to their improved characteristics compared to traditional a-Si TFTs. Previously, we reported on top-gated IZO TFTs with an in-situ formed HfO2 gate insulator and IZO active channel, showing high performance: on/off ratio of ∼107, threshold voltage VT near zero, extracted low-field mobility μ0 = 95 cm2/V·s, and near-perfect subthreshold slope at 62 mV/decade. Since device stability is essential for technological applications, in this paper we report on the temporal and voltage stress stability of IZO TFTs. Our devices exhibit a small negative VT shift as they age, consistent with an increasing carrier density resulting from an increasing oxygen vacancy concentration in the channel. Under gate bias stress, freshly annealed TFTs show a negative VT shift during negative VG gate bias stress, while aged (>1 week) TFTs show a positive VT shift during negative VG stress. This indicates two competing mechanisms, which we identify as the field-enhanced generation of oxygen vacancies and the field-assisted migration of oxygen vacancies, respectively. A simplified kinetic model of the vacancy concentration evolution in the IZO channel under electrical stress is provided.

Influence of metal electrode on the performance of ZnO based resistance switching memories

NASA Astrophysics Data System (ADS)

Wang, Xueting; Qian, Haolei; Guan, Liao; Wang, Wei; Xing, Boran; Yan, Xiaoyuan; Zhang, Shucheng; Sha, Jian; Wang, Yewu

2017-10-01

Resistance random access memory (RRAM) is considered a promising candidate for the next generation of non-volatile memory. In this work, we fabricate metal (Ag, Ti, or Pt)/ZnO/Pt RRAM cells and then systematically investigate the effects of different top electrodes and their performance. With the formation and rupture of Ag-bridge and the shapeless oxygen vacancy filaments under a series of positive and negative bias, the set and reset processes have been successfully conducted in the Ag/ZnO/Pt device with very low work voltage, high on-off ratio, and good endurance. When applying the voltage bias to the Ti/ZnO/Pt device, the interfacial oxygen ions' migration causes the redox reaction of the conducting filament's oxygen vacancies, leading to the formation and rupture of the conducting filaments but in a relatively poor endurance. At the same time, for the Pt/ZnO/Pt device, once the filaments in the functional layer consisting of oxygen vacancies are formed, it is difficult to disrupt, resulting in the permanent low resistance state after a forming-like process. The results demonstrated that the devices with a metallic conductive bridge mechanism show much better switching behaviors than those with an oxygen ion/vacancy filament mechanism.

Computation of heats of transport in crystalline solids: II

NASA Astrophysics Data System (ADS)

Grout, P. J.; Lidiard, A. B.

2008-10-01

This paper explores the application of classical molecular dynamics to the computation of the heat of transport of Au atoms in a model of solid gold at several elevated temperatures above the Debye temperature. It is assumed that the solid shows vacancy disorder. The work shows that to obtain consistent and reliable results it is necessary (a) to use very small time steps (≈1 fs) in the molecular dynamics integration routine and (b) to take averages over a very large number of vacancy displacements—a number which varies with temperature but which is of the order of 105. The results for the reduced heat of transport for the Au atoms show that: (1) it is positive in sign, i.e. that the diffusion of Au atoms in a temperature gradient is biassed towards the cold region or equivalently that the vacancies tend to migrate towards the hotter region; (2) it is predicted to fall as the average temperature increases and that the variation is closely linear in (1/T); (3) its value at high T relative to the energy of activation for vacancy movement is close to the corresponding ratio of experimental quantities. Analysis of these results indicates that the method and model may allow reliable predictions for other metals having the face centred cubic structure.

78 FR 9406 - Southwest Louisiana Area Maritime Security Regional Sub-Committee; Vacancies

Federal Register 2010, 2011, 2012, 2013, 2014

2013-02-08

..., we encourage qualified men and women and members of all racial and ethnic groups to apply. The Coast... security industries. Dates of employment and points of contact should be included for each position...

Zn vacancy-donor impurity complexes in ZnO

NASA Astrophysics Data System (ADS)

Frodason, Y. K.; Johansen, K. M.; Bjørheim, T. S.; Svensson, B. G.; Alkauskas, A.

2018-03-01

Results from hybrid density functional theory calculations on the thermodynamic stability and optical properties of the Zn vacancy (VZn) complexed with common donor impurities in ZnO are reported. Complexing VZn with donors successively removes its charge-state transition levels in the band gap, starting from the most negative one. Interestingly, the presence of a donor leads only to modest shifts in the positions of the VZn charge-state transition levels, the sign and magnitude of which can be interpreted from a polaron energetics model by taking hole-donor repulsion into account. By employing a one-dimensional configuration coordinate model, luminescence lineshapes and positions were calculated. Due to the aforementioned effects, the isolated VZn gradually changes from a mainly nonradiative defect with transitions in the infrared region in n -type material, to a radiative one with broad emission in the visible range when complexed with shallow donors.

Laser writing of coherent colour centres in diamond

NASA Astrophysics Data System (ADS)

Chen, Yu-Chen; Salter, Patrick S.; Knauer, Sebastian; Weng, Laiyi; Frangeskou, Angelo C.; Stephen, Colin J.; Ishmael, Shazeaa N.; Dolan, Philip R.; Johnson, Sam; Green, Ben L.; Morley, Gavin W.; Newton, Mark E.; Rarity, John G.; Booth, Martin J.; Smith, Jason M.

2017-02-01

Optically active point defects in crystals have gained widespread attention as photonic systems that could be applied in quantum information technologies. However, challenges remain in the placing of individual defects at desired locations, an essential element of device fabrication. Here we report the controlled generation of single negatively charged nitrogen-vacancy (NV-) centres in diamond using laser writing. Aberration correction in the writing optics allows precise positioning of the vacancies within the diamond crystal, and subsequent annealing produces single NV- centres with a probability of success of up to 45 ± 15%, located within about 200 nm of the desired position in the transverse plane. Selected NV- centres display stable, coherent optical transitions at cryogenic temperatures, a prerequisite for the creation of distributed quantum networks of solid-state qubits. The results illustrate the potential of laser writing as a new tool for defect engineering in quantum technologies, and extend laser processing to the single-defect domain.

Tapered fiber coupling of single photons emitted by a deterministically positioned single nitrogen vacancy center

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liebermeister, Lars, E-mail: lars.liebermeister@physik.uni-muenchen.de; Petersen, Fabian; Münchow, Asmus v.

2014-01-20

A diamond nano-crystal hosting a single nitrogen vacancy (NV) center is optically selected with a confocal scanning microscope and positioned deterministically onto the subwavelength-diameter waist of a tapered optical fiber (TOF) with the help of an atomic force microscope. Based on this nano-manipulation technique, we experimentally demonstrate the evanescent coupling of single fluorescence photons emitted by a single NV-center to the guided mode of the TOF. By comparing photon count rates of the fiber-guided and the free-space modes and with the help of numerical finite-difference time domain simulations, we determine a lower and upper bound for the coupling efficiency ofmore » (9.5 ± 0.6)% and (10.4 ± 0.7)%, respectively. Our results are a promising starting point for future integration of single photon sources into photonic quantum networks and applications in quantum information science.« less

An efficient fluorescent single-particle position tracking system for long-term pulsed measurements of nitrogen-vacancy centers in diamond

NASA Astrophysics Data System (ADS)

Kim, Kiho; Yun, Jiwon; Lee, Donghyuck; Kim, Dohun

2018-02-01

A simple and convenient design enables real-time three-dimensional position tracking of nitrogen-vacancy (NV) centers in diamond. The system consists entirely of commercially available components (a single-photon counter, a high-speed digital-to-analog converter, a phase-sensitive detector-based feedback device, and a piezo stage), eliminating the need for custom programming or rigorous optimization processes. With a large input range of counters and trackers combined with high sensitivity of single-photon counting, high-speed position tracking (upper bound recovery time of 0.9 s upon 250 nm of step-like positional shift) not only of bright ensembles, but also of low-photon-collection-efficiency single to few NV centers (down to 103 s-1) is possible. The tracking requires position modulation of only 10 nm, which allows simultaneous position tracking and pulsed measurements in the long term. Therefore, this tracking system enables measuring a single-spin magnetic resonance and Rabi oscillations at a very high resolution even without photon collection optimization. The system is widely applicable to various fields related to NV center quantum manipulation research such as NV optical trapping, NV tracking in fluid dynamics, and biological sensing using NV centers inside a biological cell.

Complex multireference configuration interaction calculations for the K-vacancy Auger states of N{sup q+} (q = 2-5) ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peng, Yi-Geng; Data Center for High Energy Density Physics, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088; Wu, Yong, E-mail: wu-yong@iapcm.ac.cn

2016-02-07

K-vacancy Auger states of N{sup q+} (q = 2-5) ions are studied by using the complex multireference single- and double-excitation configuration interaction (CMRD-CI) method. The calculated resonance parameters are in good agreement with the available experimental and theoretical data. It shows that the resonance positions and widths converge quickly with the increase of the atomic basis sets in the CMRD-CI calculations; the standard atomic basis set can be employed to describe the atomic K-vacancy Auger states well. The strong correlations between the valence and core electrons play important roles in accurately determining those resonance parameters, Rydberg electrons contribute negligibly inmore » the calculations. Note that it is the first time that the complex scaling method has been successfully applied for the B-like nitrogen. CMRD-CI is readily extended to treat the resonance states of molecules in the near future.« less

Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

DOE PAGES

Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; ...

2015-01-21

We study the chemical expansion for neutral and charged oxygen vacancies in fluorite, rocksalt, perovskite and pyrochlores materials using first principles calculations. We show that the neutral oxygen vacancy leads to lattice expansion whereas the charged vacancy leads to lattice contraction. In addition, we show that there is a window of strain within which an oxygen vacancy is stable; beyond that range, the vacancy can become unstable. Using CeO 2|ZrO 2 interface structure as an example, we show that the concentration of oxygen vacancies can be manipulated via strain, and the vacancies can be preferentially stabilized. Furthermore, these results couldmore » serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.« less

Unraveling the oxygen vacancy structures at the reduced Ce O2(111 ) surface

NASA Astrophysics Data System (ADS)

Han, Zhong-Kang; Yang, Yi-Zhou; Zhu, Beien; Ganduglia-Pirovano, M. Verónica; Gao, Yi

2018-03-01

Oxygen vacancies at ceria (Ce O2 ) surfaces play an essential role in catalytic applications. However, during the past decade, the near-surface vacancy structures at Ce O2(111 ) have been questioned due to the contradictory results from experiments and theoretical simulations. Whether surface vacancies agglomerate, and which is the most stable vacancy structure for varying vacancy concentration and temperature, are being heatedly debated. By combining density functional theory calculations and Monte Carlo simulations, we proposed a unified model to explain all conflicting experimental observations and theoretical results. We find a novel trimeric vacancy structure which is more stable than any other one previously reported, which perfectly reproduces the characteristics of the double linear surface oxygen vacancy clusters observed by STM. Monte Carlo simulations show that at low temperature and low vacancy concentrations, vacancies prefer subsurface sites with a local (2 × 2) ordering, whereas mostly linear surface vacancy clusters do form with increased temperature and degree of reduction. These results well explain the disputes about the stable vacancy structure and surface vacancy clustering at Ce O2(111 ) , and provide a foundation for the understanding of the redox and catalytic chemistry of metal oxides.

Pure nanodiamonds for levitated optomechanics in vacuum

NASA Astrophysics Data System (ADS)

Frangeskou, A. C.; Rahman, A. T. M. A.; Gines, L.; Mandal, S.; Williams, O. A.; Barker, P. F.; Morley, G. W.

2018-04-01

Optical trapping at high vacuum of a nanodiamond containing a nitrogen vacancy centre would provide a test bed for several new phenomena in fundamental physics. However, the nanodiamonds used so far have absorbed too much of the trapping light, heating them to destruction (above 800 K) except at pressures above ∼10 mbar where air molecules dissipate the excess heat. Here we show that milling diamond of 1000 times greater purity creates nanodiamonds that do not heat up even when the optical intensity is raised above 700 GW m‑2 below 5 mbar of pressure.

Electrically active induced energy levels and metastability of B and N vacancy-complexes in 4H-SiC.

PubMed

Igumbor, E; Olaniyan, O; Mapasha, R E; Danga, H T; Omotoso, E; Meyer, W E

2018-05-10

Electrically active induced energy levels in semiconductor devices could be beneficial to the discovery of an enhanced p or n-type semiconductor. Nitrogen (N) implanted into 4H-SiC is a high energy process that produced high defect concentrations which could be removed during dopant activation annealing. On the other hand, boron (B) substituted for silicon in SiC causes a reduction in the number of defects. This scenario leads to a decrease in the dielectric properties and induced deep donor and shallow acceptor levels. Complexes formed by the N, such as the nitrogen-vacancy centre, have been reported to play a significant role in the application of quantum bits. In this paper, results of charge states thermodynamic transition level of the N and B vacancy-complexes in 4H-SiC are presented. We explore complexes where substitutional N[Formula: see text]/N[Formula: see text] or B[Formula: see text]/B[Formula: see text] sits near a Si (V[Formula: see text]) or C (V[Formula: see text]) vacancy to form vacancy-complexes (N[Formula: see text]V[Formula: see text], N[Formula: see text]V[Formula: see text], N[Formula: see text]V[Formula: see text], N[Formula: see text]V[Formula: see text], B[Formula: see text]V[Formula: see text], B[Formula: see text]V[Formula: see text], B[Formula: see text]V[Formula: see text] and B[Formula: see text]V[Formula: see text]). The energies of formation of the N related vacancy-complexes showed the N[Formula: see text]V[Formula: see text] to be energetically stable close to the valence band maximum in its double positive charge state. The N[Formula: see text]V[Formula: see text] is more energetically stable in the double negative charge state close to the conduction band minimum. The N[Formula: see text]V[Formula: see text] on the other hand, induced double donor level and the N[Formula: see text]V[Formula: see text] induced a double acceptor level. For B related complexes, the B[Formula: see text]V[Formula: see text] and B[Formula: see text]V[Formula: see text] were energetically stable in their single positive charge state close to the valence band maximum. As the Fermi energy is varied across the band gap, the neutral and single negative charge states of the B[Formula: see text]V[Formula: see text] become more stable at different energy levels. B and N related complexes exhibited charge state controlled metastability behaviour.

Edge effect on a vacancy state in semi-infinite graphene

NASA Astrophysics Data System (ADS)

Deng, Hai-Yao; Wakabayashi, Katsunori

2014-09-01

The edge effect on a single vacancy state of semi-infinite graphene (SIG) has been studied using Green's function method within the tight-binding model. In the case of infinite graphene, it is known that a vacancy induces a zero-energy resonance state, whose wave function decays inversely with distance (R) from the vacancy and is not normalizable. However, for SIG with an armchair edge, we find that the corresponding wave function decays as R-2 and hence becomes normalizable owing to the intervalley interference caused by the armchair edge. For SIG with a zigzag edge, the vacancy state depends on the sublattice of the vacancy. When the vacancy and the edge belong to different sublattices, the vacancy has no effect on the zero-energy vacancy state. In contrast, when the vacancy is located on the same sublattice as the edge, the resonance state disappears but the wave function at zero energy is strongly distorted near the vacancy. Our results reveal that the presence of edges crucially changes the vacancy state in graphene, and thus such a state can be used to probe the edge structure.

Electronic Characterization of Defects in Narrow Gap Semiconductors-Comparison of Electronic Energy Levels and Formation Energies in Mercury Cadmium Telluride, Mercury Zinc Telluride, and Mercury Zinc Selenide

NASA Technical Reports Server (NTRS)

Patterson, James D.

1996-01-01

We have used a Green's function technique to calculate the energy levels and formation energy of deep defects in the narrow gap semiconductors mercury cadmium telluride (MCT), mercury zinc telluride (MZT) and mercury zinc selenide (MZS). The formation energy is calculated from the difference between the total energy with an impurity cluster and the total energy for the perfect crystal. Substitutional (including antisite), interstitial (self and foreign), and vacancy deep defects are considered. Relaxation effects are calculated (with molecular dynamics). By use of a pseudopotential, we generalize the ideal vacancy model so as to be able to consider relaxation for vacancies. Different charge states are considered and the charged state energy shift (as computed by a modified Haldane-Anderson model) can be twice that due to relaxation. Different charged states for vacancies were not calculated to have much effect on the formation energy. For all cases we find deep defects in the energy gap only for cation site s-like orbitals or anion site p-like orbitals, and for the substitutional case only the latter are appreciably effected by relaxation. For most cases for MCT, MZT, MZS, we consider x (the concentration of Cd or Zn) in the range appropriate for a band gap of 0.1 eV. For defect energy levels, the absolute accuracy of our results is limited, but the precision is good, and hence chemical trends are accurately predicted. For the same reason, defect formation energies are more accurately predicted than energy level position. We attempt, in Appendix B, to calculate vacancy formation energies using relatively simple chemical bonding ideas due to Harrison. However, these results are only marginally accurate for estimating vacancy binding energies. Appendix C lists all written reports and publications produced for the grant. We include abstracts and a complete paper that summarizes our work which is not yet available.

Effect of vacancy defects on generalized stacking fault energy of fcc metals.

PubMed

Asadi, Ebrahim; Zaeem, Mohsen Asle; Moitra, Amitava; Tschopp, Mark A

2014-03-19

Molecular dynamics (MD) and density functional theory (DFT) studies were performed to investigate the influence of vacancy defects on generalized stacking fault (GSF) energy of fcc metals. MEAM and EAM potentials were used for MD simulations, and DFT calculations were performed to test the accuracy of different common parameter sets for MEAM and EAM potentials in predicting GSF with different fractions of vacancy defects. Vacancy defects were placed at the stacking fault plane or at nearby atomic layers. The effect of vacancy defects at the stacking fault plane and the plane directly underneath of it was dominant compared to the effect of vacancies at other adjacent planes. The effects of vacancy fraction, the distance between vacancies, and lateral relaxation of atoms on the GSF curves with vacancy defects were investigated. A very similar variation of normalized SFEs with respect to vacancy fractions were observed for Ni and Cu. MEAM potentials qualitatively captured the effect of vacancies on GSF.

24 CFR 891.790 - Conditions for receipt of vacancy payments for assisted units.

Code of Federal Regulations, 2010 CFR

2010-04-01

... fulfilled. (b) Vacancies during rent-up. For each unit (or residential space in a group home) that is not... assisted unit (or residential space in a group home) the Borrower is entitled to vacancy payments in the... and the reasons for the vacancy immediately upon learning of the vacancy or prospective vacancy; (3...

Three-dimensional formulation of dislocation climb

NASA Astrophysics Data System (ADS)

Gu, Yejun; Xiang, Yang; Quek, Siu Sin; Srolovitz, David J.

2015-10-01

We derive a Green's function formulation for the climb of curved dislocations and multiple dislocations in three-dimensions. In this new dislocation climb formulation, the dislocation climb velocity is determined from the Peach-Koehler force on dislocations through vacancy diffusion in a non-local manner. The long-range contribution to the dislocation climb velocity is associated with vacancy diffusion rather than from the climb component of the well-known, long-range elastic effects captured in the Peach-Koehler force. Both long-range effects are important in determining the climb velocity of dislocations. Analytical and numerical examples show that the widely used local climb formula, based on straight infinite dislocations, is not generally applicable, except for a small set of special cases. We also present a numerical discretization method of this Green's function formulation appropriate for implementation in discrete dislocation dynamics (DDD) simulations. In DDD implementations, the long-range Peach-Koehler force is calculated as is commonly done, then a linear system is solved for the climb velocity using these forces. This is also done within the same order of computational cost as existing discrete dislocation dynamics methods.

Effect of Ga doping and point defect on magnetism of ZnO

NASA Astrophysics Data System (ADS)

Hou, Qingyu; Zhao, Chunwang; Jia, Xiaofang; Qu, Lingfeng

2017-02-01

The combined influence mechanism of Ga doping and Zn vacancy or O vacancy on magnetism of ZnO is studied using the first-principle calculation. The coexistence of Ga doping and Zn vacancy can achieve a Curie temperature higher than room temperature and the Ga doped ZnO system is a p-type diluted degenerate semiconductor with metalized ferromagnetism. The magnetism of the doping system of Ga doping and Zn vacancy is mainly contributed by double-exchange interaction through the holes of Zn vacancy taking carrier as medium. However, the system of Ga doping and O vacancy is non-magnetic. In the coexistence of Ga doping and Zn vacancy or O vacancy, a close relative distance between doping and vacancy will reduce the formation energy of the doping system but increase the easiness of doping and vacancy, as well as enhance the stability of the doping system.

Effect of gate voltage polarity on the ionic liquid gating behavior of NdNiO 3/NdGaO 3 heterostructures

DOE PAGES

Dong, Yongqi; Xu, Haoran; Luo, Zhenlin; ...

2017-05-16

The effect of gate voltage polarity on the behavior of NdNiO 3 epitaxial thin films during ionic liquid gating is studied using in situ synchrotron X-ray techniques. We show that while negative biases have no discernible effect on the structure or composition of the films, large positive gate voltages result in the injection of a large concentration of oxygen vacancies (similar to 3%) and pronounced lattice expansion (0.17%) in addition to a 1000-fold increase in sheet resistance at room temperature. Despite the creation of large defect densities, the heterostructures exhibit a largely reversible switching behavior when sufficient time is providedmore » for the vacancies to migrate in and out of the thin film surface. The results confirm that electrostatic gating takes place at negative gate voltages for p-type complex oxides while positive voltages favor the electrochemical reduction of Ni 3+. Switching between positive and negative gate voltages therefore involves a combination of electronic and ionic doping processes that may be utilized in future electrochemical transistors.« less

24 CFR 880.611 - Conditions for receipt of vacancy payments.

Code of Federal Regulations, 2014 CFR

2014-04-01

... leased as of the effective date of the Contract, the owner is entitled to vacancy payments in the amount... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...

24 CFR 880.611 - Conditions for receipt of vacancy payments.

Code of Federal Regulations, 2010 CFR

2010-04-01

... leased as of the effective date of the Contract, the owner is entitled to vacancy payments in the amount... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...

24 CFR 880.611 - Conditions for receipt of vacancy payments.

Code of Federal Regulations, 2011 CFR

2011-04-01

... leased as of the effective date of the Contract, the owner is entitled to vacancy payments in the amount... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...

24 CFR 880.611 - Conditions for receipt of vacancy payments.

Code of Federal Regulations, 2012 CFR

2012-04-01

... leased as of the effective date of the Contract, the owner is entitled to vacancy payments in the amount... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...

24 CFR 880.611 - Conditions for receipt of vacancy payments.

Code of Federal Regulations, 2013 CFR

2013-04-01

... leased as of the effective date of the Contract, the owner is entitled to vacancy payments in the amount... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...

A study of vacancy defects related to gray tracks in KTiOPO{sub 4} (KTP) using positron annihilation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yang; Li, Jing; Wang, Jiyang, E-mail: hdjiang@sdu.edu.cn

For the first time to our knowledge, positron annihilation spectroscopy (PAS) was used to study vacancy defects in KTiOPO{sub 4} (KTP) single crystals. Positron annihilation lifetime spectroscopy combined with dielectric measurements identified the existence of oxygen vacancies and reflected the concentration of vacancy defects in three samples. The vacancy defects in KTP do not consist of monovacancies, but rather vacancy complexes. Doppler broadening indicates that the vacancy defects are distributed uniformly. A relationship is established where a crystal with a low oxygen vacancy concentration and a highly balanced stoichiometry has a higher resistance to gray track formation.

24 CFR 891.650 - Conditions for receipt of vacancy payments for assisted units.

Code of Federal Regulations, 2010 CFR

2010-04-01

...) Vacancies during rent-up. For each unit that is not leased as of the effective date of the HAP contract, the... the vacancy immediately upon learning of the vacancy or prospective vacancy; (3) Has fulfilled and...

24 CFR 891.650 - Conditions for receipt of vacancy payments for assisted units.

Code of Federal Regulations, 2013 CFR

2013-04-01

...) Vacancies during rent-up. For each unit that is not leased as of the effective date of the HAP contract, the... the vacancy immediately upon learning of the vacancy or prospective vacancy; (3) Has fulfilled and...

24 CFR 891.650 - Conditions for receipt of vacancy payments for assisted units.

Code of Federal Regulations, 2012 CFR

2012-04-01

...) Vacancies during rent-up. For each unit that is not leased as of the effective date of the HAP contract, the... the vacancy immediately upon learning of the vacancy or prospective vacancy; (3) Has fulfilled and...

24 CFR 891.650 - Conditions for receipt of vacancy payments for assisted units.

Code of Federal Regulations, 2011 CFR

2011-04-01

...) Vacancies during rent-up. For each unit that is not leased as of the effective date of the HAP contract, the... the vacancy immediately upon learning of the vacancy or prospective vacancy; (3) Has fulfilled and...

24 CFR 891.650 - Conditions for receipt of vacancy payments for assisted units.

Code of Federal Regulations, 2014 CFR

2014-04-01

...) Vacancies during rent-up. For each unit that is not leased as of the effective date of the HAP contract, the... the vacancy immediately upon learning of the vacancy or prospective vacancy; (3) Has fulfilled and...

Ordered array of CoPc-vacancies filled with single-molecule rotors

NASA Astrophysics Data System (ADS)

Xie, Zheng-Bo; Wang, Ya-Li; Tao, Min-Long; Sun, Kai; Tu, Yu-Bing; Yuan, Hong-Kuan; Wang, Jun-Zhong

2018-05-01

We report the highly ordered array of CoPc-vacancies and the single-molecule rotors inside the vacancies. When CoPc molecules are deposited on Cd(0001) at low-temperature, three types of molecular vacancies appeared randomly in the CoPc monolayer. Annealing the sample to higher temperature leads to the spontaneous phase separation and self-organized arrangement of the vacancies. Highly ordered arrays of two-molecule vacancies and single-molecule vacancies have been obtained. In particular, there is a rotating CoPc molecule inside each single-molecule vacancy, which constitutes the array of single-molecule rotors. These results provide a new routine to fabricate the nano-machines on a large scale.

Ion-gel-gating-induced oxygen vacancy formation in epitaxial L a0.5S r0.5Co O3 -δ films from in operando x-ray and neutron scattering

NASA Astrophysics Data System (ADS)

Walter, Jeff; Yu, Guichuan; Yu, Biqiong; Grutter, Alexander; Kirby, Brian; Borchers, Julie; Zhang, Zhan; Zhou, Hua; Birol, Turan; Greven, Martin; Leighton, Chris

2017-12-01

Ionic-liquid/gel-based transistors have emerged as a potentially ideal means to accumulate high charge-carrier densities at the surfaces of materials such as oxides, enabling control over electronic phase transitions. Substantial gaps remain in the understanding of gating mechanisms, however, particularly with respect to charge carrier vs oxygen defect creation, one contributing factor being the dearth of experimental probes beyond electronic transport. Here we demonstrate the use of synchrotron hard x-ray diffraction and polarized neutron reflectometry as in operando probes of ion-gel transistors based on ferromagnetic L a0.5S r0.5Co O3 -δ . An asymmetric gate-bias response is confirmed to derive from electrostatic hole accumulation at negative gate bias vs oxygen vacancy formation at positive bias. The latter is detected via a large gate-induced lattice expansion (up to 1%), complementary bulk measurements and density functional calculations enabling quantification of the bias-dependent oxygen vacancy density. Remarkably, the gate-induced oxygen vacancies proliferate through the entire thickness of 30-40-unit-cell-thick films, quantitatively accounting for changes in the magnetization depth profile. These results directly elucidate the issue of electrostatic vs redox-based response in electrolyte-gated oxides, also demonstrating powerful approaches to their in operando investigation.

Vacancies and Vacancy-Mediated Self Diffusion in Cr 2 O 3 : A First-Principles Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Medasani, Bharat; Sushko, Maria L.; Rosso, Kevin M.

Charged and neutral vacancies and vacancy mediated self diffusion in alpha-Cr2O3 were investigated using first principles density functional theory (DFT) and periodic supercell formalism. The vacancy formation energies of charged defects were calculated using the electrostatic finite-size corrections to account for electrostatic interactions between supercells and the corrections for the bandgap underestimation in DFT. Calculations predict that neutral oxygen (O) vacancies are predominant in chromium (Cr)-rich conditions and Cr vacancies with -2 charge state are the dominant defects in O-rich conditions. The charge transition levels of both O and Cr vacancies are deep within the bandgap indicating the stability ofmore » these defects. Transport calculations indicate that vacancy mediated diffusion along the basal plane has lower energy barriers for both O and Cr ions. The most favorable vacancy mediated self diffusion processes correspond to the diffusion of Cr ion in 3+ charge state and O ion in 2- state, respectively. Our calculations reveal that Cr triple defects comprised of Cr in octahedral interstitial sites with two adjacent Cr vacancies along the c-axis have a lower formation energy compared to that of charged Cr vacancies. The formation of such triple defects facilitate Cr self diffusion along the c-axis.« less

Ordering of calcium and vacancies in calcium catapleiite CaZr[Si{sub 3}O{sub 9}] • 2H{sub 2}O

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aksenov, S. M., E-mail: aks.crys@gmail.com; Portnov, A. M.; Chukanov, N. V.

A sample of holotypic calcium catapleiite from the Burpala alkaline massif (Northern Baikal, Russia) is studied by single crystal X-ray analysis at 120 K and IR spectroscopy. The empirical formula of calcium catapleiite is Ca{sub 0.97}Na{sub 0.02}Zr{sub 1.01}Si{sub 3}O{sub 9} • 2H{sub 2}O (Z = 4). The X-ray diffraction study confirms the orthorhombic unit cell with the following parameters: a = 7.406(1), b = 12.687(1), and c = 10.112(1) Å; V = 950.1(2) Å{sup 3}; space group Pbnn. The crystal structure is refined in the anisotropic approximation of atomic displacement parameters using 1177 reflections with I > 2σ(I) to themore » final R = 2.91%. The structure of calcium catapleiite under study is based on the microporous heteropolyhedral framework formed by ZrO{sub 6} octahedra and threemembered silicon–oxygen rings [Si{sub 3}O{sub 9}]. It is on the whole analogous to the structures of the samples studied earlier, but differs from them by a high degree of ordering of calcium and vacancies at extraframework positions. The distribution of calcium over Ca1 and Ca2 positions in the calcium catapleiite structure leads to the formation of zigzag chains of the …Ca1–Zr–Ca1–Zr… and …Ca2–h–Ca2–□… types. Low occupancy of the Ca2 position and its alternation with the vacancy are prerequisites for potential Ca{sup 2+} cationic conduction.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dholabhai, Pratik P., E-mail: pratik.dholabhai@asu.ed; Anwar, Shahriar, E-mail: anwar@asu.ed; Adams, James B., E-mail: jim.adams@asu.ed

Kinetic lattice Monte Carlo (KLMC) model is developed for investigating oxygen vacancy diffusion in praseodymium-doped ceria. The current approach uses a database of activation energies for oxygen vacancy migration, calculated using first-principles, for various migration pathways in praseodymium-doped ceria. Since the first-principles calculations revealed significant vacancy-vacancy repulsion, we investigate the importance of that effect by conducting simulations with and without a repulsive interaction. Initially, as dopant concentrations increase, vacancy concentration and thus conductivity increases. However, at higher concentrations, vacancies interfere and repel one another, and dopants trap vacancies, creating a 'traffic jam' that decreases conductivity, which is consistent with themore » experimental findings. The modeled effective activation energy for vacancy migration slightly increased with increasing dopant concentration in qualitative agreement with the experiment. The current methodology comprising a blend of first-principle calculations and KLMC model provides a very powerful fundamental tool for predicting the optimal dopant concentration in ceria related materials. -- graphical abstract: Ionic conductivity in praseodymium doped ceria as a function of dopant concentration calculated using the kinetic lattice Monte Carlo vacancy-repelling model, which predicts the optimal composition for achieving maximum conductivity. Display Omitted Research highlights: {yields} KLMC method calculates the accurate time-dependent diffusion of oxygen vacancies. {yields} KLMC-VR model predicts a dopant concentration of {approx}15-20% to be optimal in PDC. {yields} At higher dopant concentration, vacancies interfere and repel one another, and dopants trap vacancies. {yields} Activation energy for vacancy migration increases as a function of dopant content« less

Theory of Positron Annihilation in Helium-Filled Bubbles in Plutonium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sterne, P A; Pask, J E

2003-02-13

Positron annihilation lifetime spectroscopy is a sensitive probe of vacancies and voids in materials. This non-destructive measurement technique can identify the presence of specific defects in materials at the part-per-million level. Recent experiments by Asoka-Kumar et al. have identified two lifetime components in aged plutonium samples--a dominant lifetime component of around 182 ps and a longer lifetime component of around 350-400ps. This second component appears to increase with the age of the sample, and accounts for only about 5 percent of the total intensity in 35 year-old plutonium samples. First-principles calculations of positron lifetimes are now used extensively to guidemore » the interpretation of positron lifetime data. At Livermore, we have developed a first-principles finite-element-based method for calculating positron lifetimes for defects in metals. This method is capable of treating system cell sizes of several thousand atoms, allowing us to model defects in plutonium ranging in size from a mono-vacancy to helium-filled bubbles of over 1 nm in diameter. In order to identify the defects that account for the observed lifetime values, we have performed positron lifetime calculations for a set of vacancies, vacancy clusters, and helium-filled vacancy clusters in delta-plutonium. The calculations produced values of 143ps for defect-free delta-Pu and 255ps for a mono-vacancy in Pu, both of which are inconsistent with the dominant experimental lifetime component of 182ps. Larger vacancy clusters have even longer lifetimes. The observed positron lifetime is significantly shorter than the calculated lifetimes for mono-vacancies and larger vacancy clusters, indicating that open vacancy clusters are not the dominant defect in the aged plutonium samples. When helium atoms are introduced into the vacancy cluster, the positron lifetime is reduced due to the increased density of electrons available for annihilation. For a mono-vacancy in Pu containing one helium atom, the calculated lifetime is 190 ps, while a di-vacancy containing two helium atoms has a positron lifetime of 205 ps. In general, increasing the helium density in a vacancy cluster or He-filled bubble reduces the positron lifetime, so that the same lifetime value can arise fi-om a range of vacancy cluster sizes with different helium densities. In order to understand the variation of positron lifetime with vacancy cluster size and helium density in the defect, we have performed over 60 positron lifetime calculations with vacancy cluster sizes ranging from 1 to 55 vacancies and helium densities ranging fi-om zero to five helium atoms per vacancy. The results indicate that the experimental lifetime of 182 ps is consistent with the theoretical value of 190 ps for a mono-vacancy with a single helium atom, but that slightly better agreement is obtained for larger clusters of 6 or more vacancies containing 2-3 helium atoms per vacancy. For larger vacancy clusters with diameters of about 3-5 nm or more, the annihilation with helium electrons dominates the positron annihilation rate; the observed lifetime of 180ps is then consistent with a helium concentration in the range of 3 to 3.5 Hehacancy, setting an upper bound on the helium concentration in the vacancy clusters. In practice, the single lifetime component is most probably associated with a family of helium-filled bubbles rather than with a specific unique defect size. The longer 350-400ps lifetime component is consistent with a relatively narrow range of defect sizes and He concentration. At zero He concentration, the lifetime values are matched by small vacancy clusters containing 6-12 vacancies. With increasing vacancy cluster size, a small amount of He is required to keep the lifetime in the 350-400 ps range, until the value saturates for larger helium bubbles of more than 50 vacancies (bubble diameter > 1.3 nm) at a helium concentration close to 1 He/vacancy. These results, taken together with the experimental data, indicate that the features observed in TEM data by Schwartz et al are not voids, but are in fact helium-filled bubbles with a helium pressure of around 2-3 helium atoms per vacancy, depending on the bubble size. This is consistent with the conclusions of recently developed models of He-bubble growth in aged plutonium.« less

Oxygen vacancy chain and conductive filament formation in hafnia

NASA Astrophysics Data System (ADS)

Xue, Kan-Hao; Miao, Xiang-Shui

2018-04-01

The stability and aggregation mechanisms of oxygen vacancy chains are studied for hafnia using self-energy corrected density functional theory. While oxygen vacancies tend not to align along the c-axis of monoclinic HfO2, oxygen vacancy chains along a-axis and b-axis are energetically favorable, with cohesive energies of 0.05 eV and 0.03 eV per vacancy, respectively. Nevertheless, with an increase of the cross section area, intensive oxygen vacancy chains become much more stable in hafnia, which yields phase separation into Hf-clusters and HfO2. Compared with disperse single vacancy chains, intensive oxygen vacancy chains made of 4, 6, and 8 single vacancy chains are energetically more favorable by 0.17, 0.20, and 0.30 eV per oxygen vacancy, respectively. On the other hand, while a single oxygen vacancy chain exhibits a tiny electronic energy gap of around 0.5 eV, metallic conduction emerges for the intensive vacancy chain made of 8 single vacancy chains, which possesses a filament cross section area of ˜0.4 nm2. This sets a lower area limit for Hf-cluster filaments from metallic conduction point of view, but in real hafnia resistive RAM devices the cross section area of the filaments can generally be much larger (>5 nm2) for the sake of energy minimization. Our work sets up a bridge between oxygen vacancy ordering and phase separation in hafnia, and shows a clear trend of filament stabilization with larger dimensions. The results could explain the threshold switching phenomenon in hafnia when a small AFM tip was used as the top electrode, as well as the undesired multimode operation in resistive RAM cells with 3 nm-thick hafnia.

Defect imaging and detection of precipitates using a new scanning positron microbeam

NASA Astrophysics Data System (ADS)

Gigl, T.; Beddrich, L.; Dickmann, M.; Rienäcker, B.; Thalmayr, M.; Vohburger, S.; Hugenschmidt, C.

2017-12-01

We report on a newly developed scanning positron microbeam based on threefold moderation of positrons provided by the high intensity positron source NEPOMUC. For brightness enhancement a remoderation unit with a 100 nm thin Ni(100) foil and 9.6% efficiency is applied to reduce the area of the beam spot by a factor of 60. In this way, defect spectroscopy is enabled with a lateral resolution of 33 μm over a large scanning range of 19 × 19 mm2. Moreover, 2D defect imaging using Doppler broadening spectroscopy (DBS) is demonstrated to be performed within exceptional short measurement times of less than two minutes for an area of 1 × 1 mm2 (100 × 100 μm2) with a resolution of 250 μm (50 μm). We studied the defect structure in laser beam welds of the high-strength age-hardened Al alloy (AlCu6Mn, EN AW-2219 T87) by applying (coincident) DBS with unprecedented spatial resolution. The visualization of the defect distribution revealed a sharp transition between the raw material and the welded zone as well as a very small heat affected zone. Vacancy-like defects and Cu rich precipitates are detected in the as-received material and, to a lesser extent, in the transition zone of the weld. Most notably, in the center of the weld vacancies without forming Cu-vacancy complexes, and the dissolution of the Cu atoms in the crystal lattice, i.e. formation of a supersaturated solution, could be clearly identified.

Vacancy defect and defect cluster energetics in ion-implanted ZnO

NASA Astrophysics Data System (ADS)

Dong, Yufeng; Tuomisto, F.; Svensson, B. G.; Kuznetsov, A. Yu.; Brillson, Leonard J.

2010-02-01

We have used depth-resolved cathodoluminescence, positron annihilation, and surface photovoltage spectroscopies to determine the energy levels of Zn vacancies and vacancy clusters in bulk ZnO crystals. Doppler broadening-measured transformation of Zn vacancies to vacancy clusters with annealing shifts defect energies significantly lower in the ZnO band gap. Zn and corresponding O vacancy-related depth distributions provide a consistent explanation of depth-dependent resistivity and carrier-concentration changes induced by ion implantation.

Thermodynamics of impurity-enhanced vacancy formation in metals

NASA Astrophysics Data System (ADS)

Bukonte, Laura; Ahlgren, Tommy; Heinola, Kalle

2017-01-01

Hydrogen induced vacancy formation in metals and metal alloys has been of great interest during the past couple of decades. The main reason for this phenomenon, often referred to as the superabundant vacancy formation, is the lowering of vacancy formation energy due to the trapping of hydrogen. By means of thermodynamics, we study the equilibrium vacancy formation in fcc metals (Pd, Ni, Co, and Fe) in correlation with the H amounts. The results of this study are compared and found to be in good agreement with experiments. For the accurate description of the total energy of the metal-hydrogen system, we take into account the binding energies of each trapped impurity, the vibrational entropy of defects, and the thermodynamics of divacancy formation. We demonstrate the effect of vacancy formation energy, the hydrogen binding, and the divacancy binding energy on the total equilibrium vacancy concentration. We show that the divacancy fraction gives the major contribution to the total vacancy fraction at high H fractions and cannot be neglected when studying superabundant vacancies. Our results lead to a novel conclusion that at high hydrogen fractions, superabundant vacancy formation takes place regardless of the binding energy between vacancies and hydrogen. We also propose the reason of superabundant vacancy formation mainly in the fcc phase. The equations obtained within this work can be used for any metal-impurity system, if the impurity occupies an interstitial site in the lattice.

47 CFR 73.2080 - Equal employment opportunities (EEO).

Code of Federal Regulations, 2010 CFR

2010-10-01

... or positions, but will be expected to make reasonable, good faith efforts to recruit applicants who... vacancy sufficient in its reasonable, good faith judgment to widely disseminate information concerning the... designed to assist students interested in pursuing a career in broadcasting; (viii) Establishment of...

78 FR 60890 - Towing Safety Advisory Committee; Vacancies

Federal Register 2010, 2011, 2012, 2013, 2014

2013-10-02

... representing the barge and towing industry reflecting a regional geographical balance; [cir] One member... general public. The Coast Guard is currently considering applications for six positions that will become... regional geographic balance; One member representing holders of active licensed Masters or Pilots of towing...

Employment Opportunities for Academic Librarians in the 1970s: An Analysis of the Past Decade.

ERIC Educational Resources Information Center

Rayman, Ronald

1981-01-01

This study analyzing library position vacancies advertised in Library Journal indicates that job opportunities are entering a period of marked decline. Four tables of data and a graph depict the trends, and six references are listed. (RAA)

Growth and structural, optical, and electrical properties of zincite crystals

NASA Astrophysics Data System (ADS)

Kaurova, I. A.; Kuz'micheva, G. M.; Rybakov, V. B.

2013-03-01

An X-ray diffraction study of ZnO crystals grown by the hydrothermal method has revealed reflections that give grounds to assign them to the sp. gr. P3 rather than to P63 mc. The distribution of Zn1, Zn2, O1, and O2 over structural positions, along with vacancies and incorporated zinc atoms, explains the dissymmetrization observed in terms of the kinetic (growth) phase transition of the order-disorder type, which is caused by ordering Zn and O atoms over structural positions. The color of crystals of refined compositions (Zn0.975□0.025)Zn i(0.015)(O0.990□0.010) (green) and (Zn0.965□0.035)Zn i(0.035)O (bright green) is related to different oxygen contents, which is confirmed by the results of electron probe X-ray microanalysis and absorption spectroscopy. The degree of the structural quality of crystals, their resistivity, and activation energy are also related to oxygen vacancies.

Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO3.

PubMed

Schie, Marcel; Marchewka, Astrid; Müller, Thomas; De Souza, Roger A; Waser, Rainer

2012-12-05

A classical force-field model with partial ionic charges was applied to study the behaviour of oxygen vacancies in the perovskite oxide strontium titanate (SrTiO(3)). The dynamical behaviour of these point defects was investigated as a function of temperature and defect concentration by means of molecular dynamics (MD) simulations. The interaction between oxygen vacancies and an extended defect, here a Σ3(111) grain boundary, was also examined by means of MD simulations. Analysis of the vacancy distribution revealed considerable accumulation of vacancies in the envelope of the grain boundary. The possible clustering of oxygen vacancies in bulk SrTiO(3) was studied by means of static lattice calculations within the Mott-Littleton approach. All binary vacancy-vacancy configurations were found to be energetically unfavourable.

Defect-induced magnetism in two-dimensional NbSe2

NASA Astrophysics Data System (ADS)

Manchanda, P.; Skomski, R.

2017-01-01

The energetics and magnetism of perfect and vacancy-containing two-dimensional NbSe2 monolayers is investigated by first-principle calculations. It has been found the single Se vacancy has the lowest formation energy. Perfect NbSe2 monolayers, as well as monolayers containing single-selenium and double-selenium vacancies, are nonmagnetic metallic. However, Nb vacancies create a magnetic moment of 1.5 μB per vacancy. The moment is highly localized, confined nearly exclusively on the Se atoms adjacent to the vacancy, and mainly originates from the Se 4p electrons. The moment distribution indicates strongly anisotropic exchange bonds between vacancy moments.

Origin of Nanobubbles Electrochemically Formed in a Magnetic Field: Ionic Vacancy Production in Electrode Reaction

NASA Astrophysics Data System (ADS)

Aogaki, Ryoichi; Sugiyama, Atsushi; Miura, Makoto; Oshikiri, Yoshinobu; Miura, Miki; Morimoto, Ryoichi; Takagi, Satoshi; Mogi, Iwao; Yamauchi, Yusuke

2016-07-01

As a process complementing conventional electrode reactions, ionic vacancy production in electrode reaction was theoretically examined; whether reaction is anodic or cathodic, based on the momentum conservation by Newton’s second law of motion, electron transfer necessarily leads to the emission of original embryo vacancies, and dielectric polarization endows to them the same electric charge as trans- ferred in the reaction. Then, the emitted embryo vacancies immediately receive the thermal relaxation of solution particles to develop steady-state vacancies. After the vacancy production, nanobubbles are created by the collision of the vacancies in a vertical magnetic field.

Vacancy dynamic in Ni-Mn-Ga ferromagnetic shape memory alloys

NASA Astrophysics Data System (ADS)

Merida, D.; García, J. A.; Sánchez-Alarcos, V.; Pérez-Landazábal, J. I.; Recarte, V.; Plazaola, F.

2014-06-01

Vacancies control any atomic ordering process and consequently most of the order-dependent properties of the martensitic transformation in ferromagnetic shape memory alloys. Positron annihilation spectroscopy demonstrates to be a powerful technique to study vacancies in NiMnGa alloys quenched from different temperatures and subjected to post-quench isothermal annealing treatments. Considering an effective vacancy type the temperature dependence of the vacancy concentration has been evaluated. Samples quenched from 1173 K show a vacancy concentration of 1100 ± 200 ppm. The vacancy migration and formation energies have been estimated to be 0.55 ± 0.05 eV and 0.90 ± 0.07 eV, respectively.

Ferromagnetism in ferroelectric BaTiO3 induced by vacancies: Sensitive dependence on charge state, origin of magnetism, and temperature range of existence

NASA Astrophysics Data System (ADS)

Raeliarijaona, Aldo; Fu, Huaxiang

2017-10-01

Using density-functional calculations we investigate the possibility and underlying mechanism of generating ferromagnetism (FM) in ferroelectric BaTiO3 by native vacancies. For the same vacancy species but different charge states (e.g., VO0 vs VO2 +), our paper reveals a marked difference in magnetic behaviors. For instance, while VO0 is ferromagnetic, VO2 + is not. This sensitive dependence, which has often been overlooked, highlights the critical importance of taking into account different charge states. Furthermore, while oxygen vacancies have been often used in experiments to explain the vacancy-induced FM, our calculation demonstrates that Ti vacancies, in particular VTi3 - and VTi2 - with low formation energies, generate even stronger ferromagnetism in BaTiO3, with a magnetic moment which is 400% larger than that of VO0. Interestingly, this strong FM of VTi can be further enhanced by hole doping. Although both cation vacancies (VTiq) and anion vacancies (VO0) induce FM, their mechanisms differ drastically. FM of anion vacancies originates from the spin-polarized electrons at Ti sites, but FM of cation vacancies stems from the spin-polarized holes at O sites. This paper also sheds light on vacancy-induced FM by discovering that the spin densities of all three considered vacancy species are highly extended in real space, distributed far away from the vacancy. Moreover, we predict that the ferromagnetism caused by VTi3 - is able to survive at high temperatures, which is promising for room-temperature spintronic or multiferroic applications.

Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biderman, N. J.; Sundaramoorthy, R.; Haldar, Pradeep

We conducted two sets of diffusion-reaction numerical simulations using a finite difference method (FDM) in order to investigate fast impurity diffusion via interstitial sites in vacancy-rich materials such as Cu(In,Ga)Se 2 (CIGS) and Cu 2ZnSn(S, Se) 4 (CZTSSe or CZTS) via the dissociative diffusion mechanism where the interstitial diffuser ultimately reacts with a vacancy to produce a substitutional. The first set of simulations extends the standard interstitial-limited dissociative diffusion theory to vacancy-rich material conditions where vacancies are annihilated in large amounts, introducing non-equilibrium vacancy concentration profiles. The second simulation set explores the vacancy-limited dissociative diffusion where impurity incorporation increases themore » equilibrium vacancy concentration. In addition to diffusion profiles of varying concentrations and shapes that were obtained in all simulations, some of the profiles can be fitted with the constant- and limited-source solutions of Fick’s second law despite the non-equilibrium condition induced by the interstitial-vacancy reaction. The first set of simulations reveals that the dissociative diffusion coefficient in vacancy-rich materials is inversely proportional to the initial vacancy concentration. In the second set of numerical simulations, impurity-induced changes in the vacancy concentration lead to distinctive diffusion profile shapes. The simulation results are also compared with published data of impurity diffusion in CIGS. And according to the characteristic properties of diffusion profiles from the two set of simulations, experimental detection of the dissociative diffusion mechanism in vacancy-rich materials may be possible.« less

Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics

DOE PAGES

Biderman, N. J.; Sundaramoorthy, R.; Haldar, Pradeep; ...

2016-05-13

We conducted two sets of diffusion-reaction numerical simulations using a finite difference method (FDM) in order to investigate fast impurity diffusion via interstitial sites in vacancy-rich materials such as Cu(In,Ga)Se 2 (CIGS) and Cu 2ZnSn(S, Se) 4 (CZTSSe or CZTS) via the dissociative diffusion mechanism where the interstitial diffuser ultimately reacts with a vacancy to produce a substitutional. The first set of simulations extends the standard interstitial-limited dissociative diffusion theory to vacancy-rich material conditions where vacancies are annihilated in large amounts, introducing non-equilibrium vacancy concentration profiles. The second simulation set explores the vacancy-limited dissociative diffusion where impurity incorporation increases themore » equilibrium vacancy concentration. In addition to diffusion profiles of varying concentrations and shapes that were obtained in all simulations, some of the profiles can be fitted with the constant- and limited-source solutions of Fick’s second law despite the non-equilibrium condition induced by the interstitial-vacancy reaction. The first set of simulations reveals that the dissociative diffusion coefficient in vacancy-rich materials is inversely proportional to the initial vacancy concentration. In the second set of numerical simulations, impurity-induced changes in the vacancy concentration lead to distinctive diffusion profile shapes. The simulation results are also compared with published data of impurity diffusion in CIGS. And according to the characteristic properties of diffusion profiles from the two set of simulations, experimental detection of the dissociative diffusion mechanism in vacancy-rich materials may be possible.« less

Localized versus itinerant states created by multiple oxygen vacancies in SrTiO3

NASA Astrophysics Data System (ADS)

Jeschke, Harald O.; Shen, Juan; Valentí, Roser

2015-02-01

Oxygen vacancies in strontium titanate surfaces (SrTiO3) have been linked to the presence of a two-dimensional electron gas with unique behavior. We perform a detailed density functional theory study of the lattice and electronic structure of SrTiO3 slabs with multiple oxygen vacancies, with a main focus on two vacancies near a titanium dioxide terminated SrTiO3 surface. We conclude based on total energies that the two vacancies preferably inhabit the first two layers, i.e. they cluster vertically, while in the direction parallel to the surface, the vacancies show a weak tendency towards equal spacing. Analysis of the nonmagnetic electronic structure indicates that oxygen defects in the surface TiO2 layer lead to population of Ti {{t}2g} states and thus itinerancy of the electrons donated by the oxygen vacancy. In contrast, electrons from subsurface oxygen vacancies populate Ti eg states and remain localized on the two Ti ions neighboring the vacancy. We find that both the formation of a bound oxygen-vacancy state composed of hybridized Ti 3eg and 4p states neighboring the oxygen vacancy as well as the elastic deformation after extracting oxygen contribute to the stabilization of the in-gap state.

Positive holes in magnesium oxide - Correlation between magnetic, electric, and dielectric anomalies

NASA Technical Reports Server (NTRS)

Batllo, F.; Leroy, R. C.; Parvin, K.; Freund, F.; Freund, M. M.

1991-01-01

The present magnetic susceptibility investigation of high purity MgO single crystals notes an anomally at 800 K which is associated with increasing electrical conductivity, a rise in static dielectric constant from 9 to 150, and the appearance of a pronounced positive surface charge. These phenomena can be accounted for in terms of peroxy defects which represent self-trapped, spin-paired positive holes at Mg(2+) vacancy sites. The holes begin to decouple their spins above 600 K.

Role of oxygen vacancies on the structure and density of states of iron-doped zirconia

NASA Astrophysics Data System (ADS)

Sangalli, Davide; Lamperti, Alessio; Cianci, Elena; Ciprian, Roberta; Perego, Michele; Debernardi, Alberto

2013-02-01

In this paper, we study the effect of iron doping in zirconia using both theoretical and experimental approaches. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we show that iron is in the Fe3+ oxidation state and, accordingly, the films are rich in oxygen vacancies (VO••). VO•• favor the formation of the tetragonal phase in doped zirconia (ZrO2:Fe) and affect the density of states at the Fermi level as well as the local magnetization of Fe atoms. We also show that the Fe(2p) and Fe(3p) energy levels can be used as a marker for the presence of vacancies in the doped system. In particular, the computed position of the Fe(3p) peak is strongly sensitive to the VO•• to Fe atoms ratio. A comparison of the theoretical and experimental Fe(3p) peak positions suggests that in our films this ratio is close to 0.5. Besides the interest in the material by itself, ZrO2:Fe constitutes a test case for the application of DFT on transition metals embedded in oxides. In ZrO2:Fe, the inclusion of the Hubbard U correction significantly changes the electronic properties of the system. However, the inclusion of this correction, at least for the value U=3.3 eV chosen in the present work, worsen the agreement with the measured photoemission valence band spectra.

Effects of Vacancy Concentration and Temperature on Mechanical Properties of Single-Crystal γ-TiAl Based on Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Ruicheng, Feng; Hui, Cao; Haiyan, Li; Zhiyuan, Rui; Changfeng, Yan

2018-01-01

Molecular dynamics simulation is used to analyze tensile strength and elastic modulus under different temperatures and vacancy concentrations. The effects of temperature and vacancy concentration on the mechanical properties of γ-TiAl alloy are investigated. The results show that the ultimate stress, ultimate strain and elastic modulus decrease nonlinearly with increasing temperature and vacancy concentration. As the temperature increases, the plastic of material is reinforced. The influence of temperature on strength and elastic modulus is larger than that of vacancy concentration. The evolution process of vacancy could be observed clearly. Furthermore, vacancies with different concentrations develop into voids first as a function of external forces or other factors, micro cracks evolve from those voids, those micro cracks then converge to a macro crack, and fracture will finally occur. The vacancy evolution process cannot be observed clearly owing to the thermal motion of atoms at high temperature. In addition, potential energy is affected by both temperature and vacancy concentration.

NO-sensing performance of vacancy defective monolayer MoS2 predicted by density function theory

NASA Astrophysics Data System (ADS)

Li, Feifei; Shi, Changmin

2018-03-01

Using density functional theory (DFT), we predict the NO-sensing performance of monolayer MoS2 (MoS2-MLs) with and without MoS3-vacancy/S-vacancy defects. Our theoretical results demonstrate that MoS3- and S-vacancy defective MoS2-MLs show stronger chemisorption and greater electron transfer effects than pure MoS2-MLs. The charge transfer analysis showed pure and defective MoS2-MLs all act as donors. Both MoS3-vacancy and S-vacancy defects induce dramatic changes of electronic properties of MoS2-MLs, which have direct relationship with gas sensing performance. In addition, S-vacancy defect leads to more electrons transfer to NO molecule than MoS3-vacancy defect. The H2O molecule urges more electrons transfer from MoS3- or S-vacancy defective MoS2-MLs to NO molecule. We believe that this calculation results will provide some information for future experiment.

Vacancy clustering and its dissociation process in electroless deposited copper films studied by monoenergetic positron beams

NASA Astrophysics Data System (ADS)

Uedono, A.; Yamashita, Y.; Tsutsui, T.; Dordi, Y.; Li, S.; Oshima, N.; Suzuki, R.

2012-05-01

Positron annihilation was used to probe vacancy-type defects in electroless deposited copper films. For as-deposited films, two different types of vacancy-type defects were found to coexist; these were identified as vacancy aggregates (V3-V4) and larger vacancy clusters (˜V10). After annealing at about 200 °C, the defects started to diffuse toward the surface and aggregate. The same tendency has been observed for sulfur only, suggesting the formation of complexes between sulfur and vacancies. The defect concentration near the Cu/barrier-metal interface was high even after annealing above 600 °C, and this was attributed to an accumulation of vacancy-impurity complexes. The observed defect reactions were attributed to suppression of the vacancy diffusion to sinks through the formation of impurity-vacancy complexes. It was shown that electroless plating has a high potential to suppress the formation of voids/hillocks caused by defect migration.

Fe-vacancy ordering in superconducting K 1–xFe 2–ySe 2: First-principles calculations and Monte Carlo simulations

DOE PAGES

Fang, Yong; Tai, Yuan -Yen; Deng, Junkai; ...

2015-07-20

Fe vacancies in the 33 K superconductor K 1–xFe 2–ySe 2 show ordering schemes that may be correlated with its superconducting properties. First-principles calculations and kinetic Monte Carlo simulations lead to a very simple model for vacancy ordering. Repulsive dipolar interactions between Fe vacancies show three ground states: amore » $$\\sqrt{8}\\times \\sqrt{10}$$ rhombus-ordered structure for 12.5% vacancies, a $$\\sqrt{5}\\times \\sqrt{5}$$ squared lattice for 20% vacancies, and a $$\\sqrt{5}\\times \\sqrt{5}$$ rhombus-ordered structure for 25% vacancies. Other structural states are derived from these three ground states and may contain additional disordered spatial regions. As a result, the repulsive interaction between Fe vacancies arises from enhanced Fe–Se covalent bonds, which differs from the well-known attractive interaction of Fe vacancies in body-centered cubic Fe.« less

Determination of atomic vacancies in InAs/GaSb strained-layer superlattices by atomic strain

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Honggyu; Meng, Yifei; Kwon, Ji-Hwan

Determining vacancy in complex crystals or nanostructures represents an outstanding crystallographic problem that has a large impact on technology, especially for semiconductors, where vacancies introduce defect levels and modify the electronic structure. However, vacancy is hard to locate and its structure is difficult to probe experimentally. Reported here are atomic vacancies in the InAs/GaSb strained-layer superlattice (SLS) determined by atomic-resolution strain mapping at picometre precision. It is shown that cation and anion vacancies in the InAs/GaSb SLS give rise to local lattice relaxations, especially the nearest atoms, which can be detected using a statistical method and confirmed by simulation. Themore » ability to map vacancy defect-induced strain and identify its location represents significant progress in the study of vacancy defects in compound semiconductors.« less

Determination of atomic vacancies in InAs/GaSb strained-layer superlattices by atomic strain

DOE PAGES

Kim, Honggyu; Meng, Yifei; Kwon, Ji-Hwan; ...

2018-01-01

Determining vacancy in complex crystals or nanostructures represents an outstanding crystallographic problem that has a large impact on technology, especially for semiconductors, where vacancies introduce defect levels and modify the electronic structure. However, vacancy is hard to locate and its structure is difficult to probe experimentally. Reported here are atomic vacancies in the InAs/GaSb strained-layer superlattice (SLS) determined by atomic-resolution strain mapping at picometre precision. It is shown that cation and anion vacancies in the InAs/GaSb SLS give rise to local lattice relaxations, especially the nearest atoms, which can be detected using a statistical method and confirmed by simulation. Themore » ability to map vacancy defect-induced strain and identify its location represents significant progress in the study of vacancy defects in compound semiconductors.« less

Point Defects in Quenched and Mechanically-Milled Intermetallic Compounds

NASA Astrophysics Data System (ADS)

Sinha, Praveen

Investigations were made of structural and thermal point defects in the highly-ordered B2 compound PdIn and deformation-induced defects in PdIn and NiAl. The defects were detected through the quadrupole interactions they induce at nearby ^{111}In/Cd probe atoms using the technique of perturbed gamma-gamma angular correlations (PAC). Measurements on annealed PdIn on both sides of stoichiometry show structural defects that are the Pd vacancies on the Pd-poor side of the stoichiometry and Pd antisite atoms on the Pd-rich side. Signals were attributed to various defect configurations near the In/Cd probes. In addition to the first-shell Pd vacancy and second-shell Pd antisite atom configurations previously observed by Hahn and Muller, we observed two Pd-divacancy configurations in the first shell, a fourth-shell Pd vacancy, a second-shell In vacancy and the combination of a first -shell Pd vacancy and fourth-shell Pd vacancy. Vacancies on both the Pd and In sublattices were detected after quenching. Fractions of probe atoms having each type of neighboring vacancy defect were observed to increase monotonically with quenching temperature over the range 825-1500 K. For compositions very close to 50.15 at.% Pd, nearly equal site fractions were observed for Pd and In vacancies, indicating that the Schottky vacancy-pair defect is the thermal defect at high temperature. The formation enthalpy of the Schottky defect was determined from measurements of the Pd-vacancy site fraction to be 1.30(18) eV from analysis of quenching data in the range 825-1200 K, using the law of mass action and assuming a random distribution. Above 1200 K, the Pd-vacancy concentration was observed to be saturated at a value of 1.3(2) atomic percent. For more Pd-rich compositions, evidence was also obtained for a defect reaction in which a Pd antisite atom and Pd vacancy react to form an In vacancy, thereby increasing the In vacancy concentration and decreasing the Pd vacancy concentration. Analysis of defect concentrations allowed the conclusion that the In vacancy signal was due to second-shell and not third-shell defects. PAC spectroscopy was applied to study deformation -induced defects in PdIn and NiAl after mechanically milling in a SPEX 8000 vibrator mill for periods of up to four hours. For PdIn, the Pd vacancy concentration increased rapidly for short milling times and was observed to saturate at a value of 3.5(5) at.% after 10 minutes of milling when milling was carried out using a WC vial to avoid sample contamination. Such a large vacancy concentration accounts for 4.41(63) kJ mol-1 excess-stored energy in milled PdIn and implies a high density of "broken bonds" which may lead to mechanical instability of the lattice. Milling also produced In antisite atoms on the Pd sublattice. The antisite-atom concentration increased linearly with milling time, reaching a value of 4.0(7) at.% after 2 hours of milling. The Ni vacancy concentration in NiAl was also observed to increase with milling and to saturate after two hours of milling. Here, the "local" Ni vacancy concentration in the first-neighbor shell of the probe, deduced from the vacancy site fraction, was in excess of values that should occur if defects were located at random. This is attributed to binding between the Ni vacancy and the In/Cd probe, which is known from other work to be 0.22 eV.

Calculated defect levels in GaN and AlN and their pressure coefficients

NASA Astrophysics Data System (ADS)

Gorczyca, I.; Svane, A.; Christensen, N. E.

1997-03-01

Using the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation we perform self-consistent calculations of the electronic structure of native defects and other impurities in cubic GaN and AlN. Vacancies, antisites and interstitials and some of the most common dopants such as Zn, Mg, Cd, C and Ge are investigated in different charge states. To examine the lattice relaxation effects the super-cell approach in connection with the full-potential linear muffin-tin-orbital method is applied to the aluminum vacancy and the nitrogen antisite in AlN. The influence of hydrostatic pressure on the energy positions of some defect states is also studied.

On the effect of nonequilibrium vacancies on the melting and pore formation in ultrafine-grained aluminum alloys subjected to pulsed laser irradiation

NASA Astrophysics Data System (ADS)

Kikin, P. Yu.; Perevezentsev, V. N.; Rusin, E. E.

2015-08-01

An analysis has been carried out of the experimental data concerning the interaction of pulsed laser radiation with the ultrafine-grained (UFG) Al-Mg alloys obtained by the methods of severe plastic deformation. It has been shown that the melting and pore formation in the UFG alloys under the effect of laser radiation start earlier than in their coarse-grained analogs. The observed behavior of the alloys can be explained from the united positions based on the concepts of the influence of the high concentration of nonequilibrium vacancies on the ability of the alloys to absorb the laser radiation and on the process of pore formation.

Generation and characterization of point defects in SrTiO3 and Y3Al5O12

NASA Astrophysics Data System (ADS)

Selim, F. A.; Winarski, D.; Varney, C. R.; Tarun, M. C.; Ji, Jianfeng; McCluskey, M. D.

Positron annihilation lifetime spectroscopy (PALS) was applied to characterize point defects in single crystals of Y3Al5O12 and SrTiO3 after populating different types of defects by relevant thermal treatments. In SrTiO3, PALS measurements identified Sr vacancy, Ti vacancy, vacancy complexes of Ti-O (vacancy) and hydrogen complex defects. In Y3Al5O12 single crystals the measurements showed the presence of Al-vacancy, (Al-O) vacancy and Al-vacancy passivated by hydrogen. These defects are shown to play the major role in defining the electronic and optical properties of these complex oxides.

32 CFR 700.402 - Succession.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 32 National Defense 5 2013-07-01 2013-07-01 false Succession. 700.402 Section 700.402 National Defense Department of Defense (Continued) DEPARTMENT OF THE NAVY UNITED STATES NAVY REGULATIONS AND....402 Succession. When there is a vacancy in the position of Chief of Naval Operations, or during the...

32 CFR 700.402 - Succession.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 32 National Defense 5 2012-07-01 2012-07-01 false Succession. 700.402 Section 700.402 National Defense Department of Defense (Continued) DEPARTMENT OF THE NAVY UNITED STATES NAVY REGULATIONS AND....402 Succession. When there is a vacancy in the position of Chief of Naval Operations, or during the...

32 CFR 700.402 - Succession.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 32 National Defense 5 2011-07-01 2011-07-01 false Succession. 700.402 Section 700.402 National Defense Department of Defense (Continued) DEPARTMENT OF THE NAVY UNITED STATES NAVY REGULATIONS AND....402 Succession. When there is a vacancy in the position of Chief of Naval Operations, or during the...

32 CFR 700.402 - Succession.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 32 National Defense 5 2010-07-01 2010-07-01 false Succession. 700.402 Section 700.402 National Defense Department of Defense (Continued) DEPARTMENT OF THE NAVY UNITED STATES NAVY REGULATIONS AND....402 Succession. When there is a vacancy in the position of Chief of Naval Operations, or during the...

32 CFR 700.402 - Succession.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 32 National Defense 5 2014-07-01 2014-07-01 false Succession. 700.402 Section 700.402 National Defense Department of Defense (Continued) DEPARTMENT OF THE NAVY UNITED STATES NAVY REGULATIONS AND....402 Succession. When there is a vacancy in the position of Chief of Naval Operations, or during the...

77 FR 65016 - NASA Federal Advisory Committees

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-24

... are not full-time positions. Successful nominees will be required to attend meetings of the subcommittee approximately two to four times a year, either in person (NASA covers travel-related expenses for.... NASA's science advisory subcommittees have member vacancies from time to time throughout the year, and...

5 CFR 330.604 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-01-01

... issues a specific vacancy announcement. (k) Well-qualified employee means an eligible employee who... for the position. A well-qualified employee will not necessarily meet the agency's definition of...-related reason(s) the eligible employee is or is not considered to be well qualified; or (ii) Is rated by...

Investigation of intrinsic defect magnetic properties in wurtzite ZnO materials

NASA Astrophysics Data System (ADS)

Fedorov, A. S.; Visotin, M. A.; Kholtobina, A. S.; Kuzubov, A. A.; Mikhaleva, N. S.; Hsu, Hua Shu

2017-10-01

Theoretical and experimental investigations of the ferromagnetism induced by intrinsic defects inside wurtzite zinc oxide structures are performed using magnetic field-dependent circular dichroism (MCD-H), direct magnetization measurement (M-H) by superconducting quantum interference device (SQUID) as well as by generalized gradient density functional theory (GGA-DFT). To investigate localized magnetic moments of bulk material intrinsic defects - vacancies, interstitial atoms and Frenkel defects, various-size periodic supercells are calculated. It is shown that oxygen interstitial atoms (Oi) or zinc vacancies (Znv) generate magnetic moments of 1,98 и 1,26 μB respectively, however, the magnitudes are significantly reduced when the distance between defects increases. At the same time, the magnetic moments of oxygen Frenkel defects are large ( 1.5-1.8 μB) and do not depend on the distance between the defects. It is shown that the origin of the induced ferromagnetism in bulk ZnO is the extra spin density on the oxygen atoms nearest to the defect. Also dependence of the magnetization of ZnO (10 1 ̅ 0) and (0001) thin films on the positions of Oi and Znv in subsurface layers were investigated and it is shown that the magnetic moments of both defects are significantly different from the values inside bulk material. In order to check theoretical results regarding the defect induced ferromagnetism in ZnO, two thin films doped by carbon (C) and having Zn interstitials and oxygen vacancies were prepared and annealed in vacuum and air, respectively. According to the MCD-H and M-H measurements, the film, which was annealed in air, exhibits a ferromagnetic behavior, while the other does not. One can assume annealing of ZnO in vacuum should create oxygen vacancies or Zn interstitial atoms. At that annealing of the second C:ZnO film in air leads to essential magnetization, probably by annihilation of oxygen vacancies, formation of interstitial oxygen atoms or zinc vacancies. Thus, our experimental results confirm our theoretical conclusions that ZnO magnetization origin are Oi or Znv defects.

Understanding Oxygen Vacancy Formation, Interaction, Transport, and Strain in SOFC Components via Combined Thermodynamics and First Principles Calculations

NASA Astrophysics Data System (ADS)

Das, Tridip

Understanding of the vacancy formation, interaction, increasing its concentration and diffusion, and controlling its chemical strain will advance the design of mixed ionic and electronic conductor (MIEC) materials via element doping and strain engineering. This is especially central to improve the performance of the solid oxide fuel cell (SOFC), an energy conversion device for sustainable future. The oxygen vacancy concentration grows exponentially with the temperature at dilute vacancy concentration but not at higher concentration, or even decreases due to oxygen vacancy interaction and vacancy ordered phase change. This limits the ionic conductivity. Using density functional theory (DFT), we provided fundamental understanding on how oxygen vacancy interaction originates in one of the typical MIEC, La1-xSrxFeO3-delta (LSF). The vacancy interaction is determined by the interplay of the charge state of multi-valence ion (Fe), aliovalent doping (La/Sr ratio), the crystal structure, and the oxygen vacancy concentration and/or nonstoichiometry (delta). It was found excess electrons left due to the formation of a neutral oxygen vacancy get distributed to Fe directly connected to the vacancy or to the second nearest neighboring Fe, based on crystal field splitting of Fe 3d orbital in different Fe-O polyhedral coordination. The progressively larger polaron size and anisotropic shape changes with increasing Sr-content resulted in increasing oxygen vacancy interactions, as indicated by an increase in the oxygen vacancy formation energy above a critical delta threshold. This was consistent with experimental results showing that Sr-rich LSF and highly oxygen deficient compositions are prone to oxygen-vacancy-ordering-induced phase transformations, while Sr-poor and oxygen-rich LSF compositions are not. Since oxygen vacancy induced phase transformations, cause a decrease in the mobile oxygen vacancy site fraction (X), both delta and X were predicted as a function of temperature and oxygen partial pressure, for multiple LSF compositions and phases using a combined thermodynamics and DFT approach. A detailed oxygen vacancy migration barrier calculation gave the oxygen ionic diffusivity and conductivity. Oxygen vacancy also causes chemical strain, which was treated as a scalar in the literature. However, in many materials, it should be a tensor, which is anisotropic. We illustrate this effect on CeO2, in which it explained a puzzling experiment, which shows significant amplification of measured strain on applied bias in non-stoichiometric Gd doped ceria. The presence of highly localized 4f valence orbital in Ce causes charge disproportionation on the formation of neutral oxygen vacancy, producing anisotropic chemical strain in ceria with cubic symmetry. Understanding of delta and X and anisotropic chemical strain in the lattice has led to the design of better MIEC via element doping and strain engineering of the lattice.

Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation

NASA Astrophysics Data System (ADS)

Li, Zebo; Trinkle, Dallas R.

2017-04-01

We use a continuum method informed by transport coefficients computed using self-consistent mean field theory to model vacancy-mediated diffusion of substitutional Si solutes in FCC Ni near an a/2 [1 1 ¯0 ] (111 ) edge dislocation. We perform two sequential simulations: first under equilibrium boundary conditions and then under irradiation. The strain field around the dislocation induces heterogeneity and anisotropy in the defect transport properties and determines the steady-state vacancy and Si distributions. At equilibrium both vacancies and Si solutes diffuse to form Cottrell atmospheres with vacancies accumulating in the compressive region above the dislocation core while Si segregates to the tensile region below the core. Irradiation raises the bulk vacancy concentration, driving vacancies to flow into the dislocation core. The out-of-equilibrium vacancy fluxes drag Si atoms towards the core, causing segregation to the compressive region, despite Si being an oversized solute in Ni.

Dynamics of vacancies in two-dimensional Lennard-Jones crystals

NASA Astrophysics Data System (ADS)

Yao, Zhenwei; Olvera de La Cruz, Monica

2015-03-01

Vacancies represent an important class of crystallographic defects, and their behaviors can be strongly coupled with relevant material properties. We report the rich dynamics of vacancies in two-dimensional Lennard-Jones crystals in several thermodynamic states. Specifically, we numerically observe significantly faster diffusion of the 2-point vacancy with two missing particles in comparison with other types of vacancies; it opens the possibility of doping 2-point vacancies into atomic materials to enhance atomic migration. In addition, the resulting dislocations in the healing of a long vacancy suggest the intimate connection between vacancies and topological defects that may provide an extra dimension in the engineering of defects in extensive crystalline materials for desired properties. We thank the financial support from the U.S. Department of Commerce, National Institute of Standards and Technology, the Office of the Director of Defense Research and Engineering (DDR&E) and the Air Force Office of Scientific Research.

Vacancy dynamic in Ni-Mn-Ga ferromagnetic shape memory alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Merida, D., E-mail: david.merida@ehu.es; Elektrizitate eta Elektronika Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao; García, J. A.

2014-06-09

Vacancies control any atomic ordering process and consequently most of the order-dependent properties of the martensitic transformation in ferromagnetic shape memory alloys. Positron annihilation spectroscopy demonstrates to be a powerful technique to study vacancies in NiMnGa alloys quenched from different temperatures and subjected to post-quench isothermal annealing treatments. Considering an effective vacancy type the temperature dependence of the vacancy concentration has been evaluated. Samples quenched from 1173 K show a vacancy concentration of 1100 ± 200 ppm. The vacancy migration and formation energies have been estimated to be 0.55 ± 0.05 eV and 0.90 ± 0.07 eV, respectively.

Density functional study of carbon vacancies in titanium carbide

NASA Astrophysics Data System (ADS)

Råsander, Mikael; Hugosson, Håkan W.; Delin, Anna

2018-01-01

It is well established that TiC contains carbon vacancies not only in carbon-deficient environments but also in carbon-rich environments. We have performed density functional calculations of the vacancy formation energy in TiC for C- as well as Ti-rich conditions using several different approximations to the exchange-correlation functional, and also carefully considering the nature and thermodynamics of the carbon reference state, as well as the effect of varying growth conditions. We find that the formation of carbon vacancies is clearly favorable under Ti-rich conditions, whereas it is slightly energetically unfavorable under C-rich conditions. Furthermore, we find that the relaxations of the atoms close to the vacancy site are rather long-ranged, and that these relaxations contribute significantly to the stabilization of the vacancy. Since carbon vacancies in TiC are also experimentally observed in carbon-rich environments, we conclude that kinetics may play an important role. This conclusion is consistent with the experimentally observed high activation energies and sluggish diffusion of vacancies in TiC, effectively causing a freezing in of the vacancies.

Appearance of superconductivity at the vacancy order-disorder boundary in KxFe2 -ySe2

NASA Astrophysics Data System (ADS)

Duan, Chunruo; Yang, Junjie; Ren, Yang; Thomas, Sean M.; Louca, Despina

2018-05-01

The role of phase separation and the effect of Fe-vacancy ordering in the emergence of superconductivity in alkali metal doped iron selenides AxFe2 -ySe2 (A = K, Rb, Cs) is explored. High energy x-ray diffraction and Monte Carlo simulation were used to investigate the crystal structure of quenched superconducting (SC) and as-grown nonsuperconducting (NSC) KxFe2 -ySe2 single crystals. The coexistence of superlattice structures with the in-plane √{2 }×√{2 } K-vacancy ordering and the √{5 }×√{5 } Fe-vacancy ordering were observed in both the SC and NSC crystals alongside the I4/mmm Fe-vacancy-free phase. Moreover, in the SC crystals, an Fe-vacancy-disordered phase is additionally proposed to be present. Monte Carlo simulations suggest that it appears at the boundary between the I4/mmm vacancy-free phase and the I4/m vacancy-ordered phases (√{5 }×√{5 } ). The vacancy-disordered phase is nonmagnetic and is most likely the host of superconductivity.

Employee Selection at the University of Houston Libraries

ERIC Educational Resources Information Center

Brand, Marvine

1975-01-01

The development and operation of a successful employee selection, promotion, and transfer program is described. The 3-year program involved posting public notices of all library vacancies, actual or anticipated, and encouraging individuals, whether on the staff or not, to apply for positions in which they were interested. (JT)

Matching IT Jobs with IT People.

ERIC Educational Resources Information Center

Hilton, Margaret

Employers are experiencing difficulties filling vacancies for information technology (IT) positions because of rapid growth in the demand for IT workers, high turnover, and the unique characteristics of IT work. In response to the growing demand for IT workers, public and private education and training providers are expanding their offerings and…

Doping and defect-induced germanene: A superior media for sensing H2S, SO2, and CO2 gas molecules

NASA Astrophysics Data System (ADS)

Monshi, M. M.; Aghaei, S. M.; Calizo, I.

2017-11-01

First-principles calculations based on density functional theory (DFT) have been employed to investigate the structural, electronic, and gas-sensing properties of pure, defected, and doped germanene nanosheets. Our calculations have revealed that while a pristine germanene nanosheet adsorbs CO2 weakly, H2S moderately, and SO2 strongly, the introduction of vacancy defects increases the sensitivity significantly which is promising for future gas-sensing applications. Mulliken population analysis imparts that an appreciable amount of charge transfer occurs between gas molecules and a germanene nanosheet which supports our results for adsorption energies of the systems. The enhancement of the interactions between gas molecules and the germanene nanosheet has been further investigated by density of states. Projected density of states provides detailed insight of the gas molecule's contribution in the gas-sensing system. Additionally, the influences of substituted dopant atoms such as B, N, and Al in the germanene nanosheet have also been considered to study the impact on its gas sensing ability. There was no significant improvement found in the doped gas sensing capability of germanene over the vacancy defects, except for CO2 upon adsorption on N-doped germanene.

Nanodiamonds as multi-purpose labels for microscopy.

PubMed

Hemelaar, S R; de Boer, P; Chipaux, M; Zuidema, W; Hamoh, T; Martinez, F Perona; Nagl, A; Hoogenboom, J P; Giepmans, B N G; Schirhagl, R

2017-04-07

Nanodiamonds containing fluorescent nitrogen-vacancy centers are increasingly attracting interest for use as a probe in biological microscopy. This interest stems from (i) strong resistance to photobleaching allowing prolonged fluorescence observation times; (ii) the possibility to excite fluorescence using a focused electron beam (cathodoluminescence; CL) for high-resolution localization; and (iii) the potential use for nanoscale sensing. For all these schemes, the development of versatile molecular labeling using relatively small diamonds is essential. Here, we show the direct targeting of a biological molecule with nanodiamonds as small as 70 nm using a streptavidin conjugation and standard antibody labelling approach. We also show internalization of 40 nm sized nanodiamonds. The fluorescence from the nanodiamonds survives osmium-fixation and plastic embedding making them suited for correlative light and electron microscopy. We show that CL can be observed from epon-embedded nanodiamonds, while surface-exposed nanoparticles also stand out in secondary electron (SE) signal due to the exceptionally high diamond SE yield. Finally, we demonstrate the magnetic read-out using fluorescence from diamonds prior to embedding. Thus, our results firmly establish nanodiamonds containing nitrogen-vacancy centers as unique, versatile probes for combining and correlating different types of microscopy, from fluorescence imaging and magnetometry to ultrastructural investigation using electron microscopy.

Optical cryocooling of diamond

NASA Astrophysics Data System (ADS)

Kern, M.; Jeske, J.; Lau, D. W. M.; Greentree, A. D.; Jelezko, F.; Twamley, J.

2017-06-01

The cooling of solids by optical means only using anti-Stokes emission has a long history of research and achievements. Such cooling methods have many advantages ranging from no moving parts or fluids through to operation in vacuum and may have applications to cryosurgery. However, achieving large optical cryocooling powers has been difficult to manage except in certain rare-earth crystals but these are mostly toxic and not biocompatible. Through study of the emission and absorption cross sections we find that diamond, containing either nitrogen vacancy (NV) or silicon vacancy defects, shows potential for optical cryocooling and, in particular, NV doping shows promise for optical refrigeration. We study the optical cooling of doped diamond microcrystals ranging 10-250 μ m in diameter trapped either in vacuum or in water. For the vacuum case we find NV-doped microdiamond optical cooling below room temperature could exceed |Δ T |>10 K for irradiation powers of Pin<100 mW. We predict that such temperature changes should be easily observed via large alterations in the diffusion constant for optically cryocooled microdiamonds trapped in water in an optical tweezer or via spectroscopic signatures such as the zero-phonon line width or Raman line.

Gold fillings unravel the vacancy role in the phase transition of GeTe

NASA Astrophysics Data System (ADS)

Feng, Jinlong; Xu, Meng; Wang, Xiaojie; Lin, Qi; Cheng, Xiaomin; Xu, Ming; Tong, Hao; Miao, Xiangshui

2018-02-01

Phase change memory (PCM) is an important candidate for future memory devices. The crystalline phase of PCM materials contains abundant intrinsic vacancies, which plays an important role in the rapid phase transition upon memory switching. However, few experimental efforts have been invested to study these invisible entities. In this work, Au dopants are alloyed into the crystalline GeTe to fill the intrinsic Ge vacancies so that the role of these vacancies in the amorphization of GeTe can be indirectly studied. As a result, the reduction of Ge vacancies induced by Au dopants hampers the amorphization of GeTe as the activation energy of this process becomes higher. This is because the vacancy-interrupted lattice can be "repaired" by Au dopants with the recovery of bond connectivity. Our results demonstrate the importance of vacancies in the phase transition of chalcogenides, and we employ the percolation theory to explain the impact of these intrinsic defects on this vacancy-ridden crystal quantitatively. Specifically, the threshold of amorphization increases with the decrease in vacancies. The understanding of the vacancy effect sheds light on the long-standing puzzle of the mechanism of ultra-fast phase transition in PCMs. It also paves the way for designing low-power-consumption electronic devices by reducing the threshold of amorphization in chalcogenides.

Stiffness and strength of oxygen-functionalized graphene with vacancies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zandiatashbar, A.; Ban, E.; Picu, R. C., E-mail: picuc@rpi.edu

2014-11-14

The 2D elastic modulus (E{sup 2D}) and strength (σ{sup 2D}) of defective graphene sheets containing vacancies, epoxide, and hydroxyl functional groups are evaluated at 300 K by atomistic simulations. The fraction of vacancies is controlled in the range 0% to 5%, while the density of functional groups corresponds to O:C ratios in the range 0% to 25%. In-plane modulus and strength diagrams as functions of vacancy and functional group densities are generated using models with a single type of defect and with combinations of two types of defects (vacancies and functional groups). It is observed that in models containing only vacancies,more » the rate at which strength decreases with increasing the concentration of defects is largest, followed by models containing only epoxide groups and those with only hydroxyl groups. The effect on modulus of vacancies and epoxides present alone in the model is similar, and much stronger than that of hydroxyl groups. When the concentration of defects is large, the combined effect of the functional groups and vacancies cannot be obtained as the superposition of individual effects of the two types of defects. The elastic modulus deteriorates faster (slower) than predicted by superposition in systems containing vacancies and hydroxyl groups (vacancies and epoxide groups)« less

First-principles study of intrinsic vacancy defects in Sr2MgSi2O7 phosphorescent host material

NASA Astrophysics Data System (ADS)

Duan, H.; Dong, Y. Z.; Huang, Y.; Hu, Y. H.; Chen, X. S.

2016-01-01

Electronic structures of intrinsic vacancy defects in Sr2MgSi2O7 phosphorescent host material are investigated using first-principles calculations. Si vacancies are too high in energy to play any role in the persistent luminescence of Sr2MgSi2O7 phosphor. Mg vacancies form easier than Sr vacancies as a result of strain relief. Among all the vacancies, O1 vacancies stand out as a likely candidate because they are the most favorable in energy and introduce an empty triply degenerate state just below the CBM and a fully-occupied singlet state at ~1 eV above the VBM, constituting in this case effective hole trap level and electron trap levels, respectively. Mg vacancies are unlikely to explain the persistent luminescence because of its too shallow electron trap level but they may compensate the hole trap associated with O1 vacancies. We yield consistent evidence for the defect physics of these vacancy defects on the basis of the equilibrium properties of Sr2MgSi2O7, total-energy calculations, and electronic structures. The persistent luminescence mechanism of Sr2MgSi2O7:Eu2+, Dy3+ phosphor is also discussed based on our results for O1 vacancies trap center. Our results provide a guide to more refined experiments to control intrinsic traps, whereby probing synthetic strategies toward new improved phosphors.

Vacancy-hydrogen complexes in ammonothermal GaN

NASA Astrophysics Data System (ADS)

Tuomisto, F.; Kuittinen, T.; Zając, M.; Doradziński, R.; Wasik, D.

2014-10-01

We have applied positron annihilation spectroscopy to study in-grown vacancy defects in bulk GaN crystals grown by the ammonothermal method. We observe a high concentration of Ga vacancy related defects in n-type samples with varying free electron and oxygen content. The positron lifetimes found in these samples suggest that the Ga vacancies are complexed with hydrogen impurities. The number of hydrogen atoms in each vacancy decreases with increasing free electron concentration and oxygen and hydrogen content. The local vibrational modes observed in infrared absorption support this conclusion. Growth of high-quality ammonothermal GaN single crystals with varying electron concentrations. Identification of defect complexes containing a Ga vacancy and 1 or more hydrogen atoms, and possibly O. These vacancy complexes provide a likely explanation for electrical compensation in ammonothermal GaN.

First-principles study of band gap engineering via oxygen vacancy doping in perovskite ABB'O₃ solid solutions

DOE PAGES

Qi, Tingting; Curnan, Matthew T.; Kim, Seungchul; ...

2011-12-15

Oxygen vacancies in perovskite oxide solid solutions are fundamentally interesting and technologically important. However, experimental characterization of the vacancy locations and their impact on electronic structure is challenging. We have carried out first-principles calculations on two Zr-modified solid solutions, Pb(Zn 1/3Nb 2/3)O₃ and Pb(Mg 1/3Nb 2/3)O₃, in which vacancies are present. We find that the vacancies are more likely to reside between low-valent cation-cation pairs than high-valent cation-cation pairs. Based on the analysis of our results, we formulate guidelines that can be used to predict the location of oxygen vacancies in perovskite solid solutions. Our results show that vacancies canmore » have a significant impact on both the conduction and valence band energies, in some cases lowering the band gap by ≈0.5 eV. The effects of vacancies on the electronic band structure can be understood within the framework of crystal field theory.« less

Effect of structural defects on electronic and magnetic properties of ZrS2 monolayer

NASA Astrophysics Data System (ADS)

Wang, Haiyang; Zhao, Xu; Gao, Yonghui; Wang, Tianxing; Wei, Shuyi

2018-04-01

We aimed at ten configurations of vacancy defects and used the first-principles methods based on density functional theory to research electronic and magnetic properties of ZrS2 monolayer. Results show that the system of two-zirconium vacancy (V2zr) and one Zr atom + one S atom vacancy (V1Zr+1S) can induce to total spin magnetic moment of 0.245μB and 0.196μB, respectively. In addition, three and six S atoms vacancy can induce corresponding system to manifest spin magnetic moment of 0.728μB and 3.311μB, respectively. In S atom vacancy defects, vacancy defects can transform the system from semiconductor to metal, several of the Zr atoms and adjacent S atoms display antiferromagnetism coupling in three apart S atom vacancy defects. Vacancy defects can make the intrisic monolayer ZrS2 transform semiconductor into metal. These results are important for the achievement of spin devices based on ZrS2 semiconductor.

Compensating vacancy defects in Sn- and Mg-doped In2O3

NASA Astrophysics Data System (ADS)

Korhonen, E.; Tuomisto, F.; Bierwagen, O.; Speck, J. S.; Galazka, Z.

2014-12-01

MBE-grown Sn- and Mg-doped epitaxial In2O3 thin-film samples with varying doping concentrations have been measured using positron Doppler spectroscopy and compared to a bulk crystal reference. Samples were subjected to oxygen or vacuum annealing and the effect on vacancy type defects was studied. Results indicate that after oxygen annealing the samples are dominated by cation vacancies, the concentration of which changes with the amount of doping. In highly Sn-doped In2O3 , however, these vacancies are not the main compensating acceptor. Vacuum annealing increases the size of vacancies in all samples, possibly by clustering them with oxygen vacancies.

Molecular-dynamics analysis of mobile helium cluster reactions near surfaces of plasma-exposed tungsten

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Lin; Maroudas, Dimitrios, E-mail: maroudas@ecs.umass.edu; Hammond, Karl D.

We report the results of a systematic atomic-scale analysis of the reactions of small mobile helium clusters (He{sub n}, 4 ≤ n ≤ 7) near low-Miller-index tungsten (W) surfaces, aiming at a fundamental understanding of the near-surface dynamics of helium-carrying species in plasma-exposed tungsten. These small mobile helium clusters are attracted to the surface and migrate to the surface by Fickian diffusion and drift due to the thermodynamic driving force for surface segregation. As the clusters migrate toward the surface, trap mutation (TM) and cluster dissociation reactions are activated at rates higher than in the bulk. TM produces W adatoms and immobile complexes ofmore » helium clusters surrounding W vacancies located within the lattice planes at a short distance from the surface. These reactions are identified and characterized in detail based on the analysis of a large number of molecular-dynamics trajectories for each such mobile cluster near W(100), W(110), and W(111) surfaces. TM is found to be the dominant cluster reaction for all cluster and surface combinations, except for the He{sub 4} and He{sub 5} clusters near W(100) where cluster partial dissociation following TM dominates. We find that there exists a critical cluster size, n = 4 near W(100) and W(111) and n = 5 near W(110), beyond which the formation of multiple W adatoms and vacancies in the TM reactions is observed. The identified cluster reactions are responsible for important structural, morphological, and compositional features in the plasma-exposed tungsten, including surface adatom populations, near-surface immobile helium-vacancy complexes, and retained helium content, which are expected to influence the amount of hydrogen re-cycling and tritium retention in fusion tokamaks.« less

Defect induced ferromagnetism in MgO and its exceptional enhancement upon thermal annealing: a case of transformation of various defect states.

PubMed

Pathak, Nimai; Gupta, Santosh Kumar; Prajapat, C L; Sharma, S K; Ghosh, P S; Kanrar, Buddhadev; Pujari, P K; Kadam, R M

2017-05-17

MgO particles of few micron size are synthesized through a sol-gel method at different annealing temperatures such as 600 °C (MgO-600), 800 °C (MgO-800) and 1000 °C (MgO-1000). EDX and ICP-AES studies confirmed a near total purity of the sample with respect to paramagnetic metal ion impurities. Magnetic measurements showed a low temperature weak ferromagnetic ordering with a T C (Curie temperature) around 65 K (±5 K). Unexpectedly, the saturation magnetization (M s ) was found to be increased with increasing annealing temperature during synthesis. It was observed that with J = 1 or 3/2 or S = 1 or 3/2, the experimental points are fitted well with the Brillouin function of weak ferromagnetic ordering. A positron annihilation lifetime measurement study indicated the presence of a divacancy (2V Mg + 2V O ) cluster in the case of the low temperature annealed compound, which underwent dissociations into isolated monovacancies of Mg and O at higher annealing temperatures. An EPR study showed that both singly charged Mg vacancies and oxygen vacancies are responsible for ferromagnetic ordering. It also showed that at lower annealing temperatures the contribution from was very low while at higher annealing temperatures, it increased significantly. A PL study showed that most of the F + centers were present in their dimer form, i.e. as centers. DFT calculation implied that this dimer form has a higher magnetic moment than the monomer. After a careful consideration of all these observations, which have been reported for the first time, this thermally tunable unusual magnetism phenomenon was attributed to a transformation mechanism of one kind of cluster vacancy to another.

Thermal vacancies and phase separation in bcc mixtures of helium-3 and helium-4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fraass, Benedick Andrew

1980-01-01

Thermal vacancy concentrations in crystals of 3He- 4He mixtures have been determined. A new x-ray diffractometer-position sensitive detector system is used to make measurements of the absolute lattice parameter of the helium crystals with an accuracy of 300 ppM, and measurements of changes in lattice parameters to better than 60 ppM. The phase separation of the concentrated 3He- 4He mixtures has been studied in detail with the x-ray measurements. Vacancy concentrations in crystals with 99%, 51%, 28%, 12%, and 0% 3He have been determined. Phase separation has been studied in mixed crystals with concentrations of 51%, 28%, and 12% 3Hemore » and melting pressures between 3.0 and 6.1 MPa. The phase separation temperatures determined in this work are in general agreement with previous work. The pressure dependence of T c, the phase separation temperature for a 50% mixture, is found to be linear: dT c/dP = -34 mdeg/MPa. The x-ray measurements are used to make several comments on the low temperature phase diagram of the helium mixtures.« less

Dipole pinning effect on photovoltaic characteristics of ferroelectric BiFeO3 films

NASA Astrophysics Data System (ADS)

Biswas, P. P.; Thirmal, Ch.; Pal, S.; Murugavel, P.

2018-01-01

Ferroelectric bismuth ferrite is an attractive candidate for switchable devices. The effect of dipole pinning due to the oxygen vacancy layer on the switching behavior of the BiFeO3 thin film fabricated by the chemical solution deposition method was studied after annealing under air, O2, and N2 environment. The air annealed film showed well defined and dense grains leading to a lower leakage current and superior electrical properties compared to the other two films. The photovoltage and transient photocurrent measured under positive and negative poling elucidated the switching nature of the films. Though the air and O2 annealed films showed a switchable photovoltaic response, the response was severely affected by oxygen vacancies in the N2 annealed film. In addition, the open circuit voltage was found to be mostly dependent on the polarization of BiFeO3 rather than the Schottky barriers at the interface. This work provides an important insight into the effect of dipole pinning caused by oxygen vacancies on the switchable photovoltaic effect of BiFeO3 thin films along with the importance of stoichiometric, defect free, and phase pure samples to facilitate meaningful practical applications.

Energy of charged states in the acetanilide crystal: Trapping of charge-transfer states at vacancies as a possible mechanism for optical damage

NASA Astrophysics Data System (ADS)

Tsiaousis, D.; Munn, R. W.

2004-04-01

Calculations for the acetanilide crystal yield the effective polarizability (16.6 Å3), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy WD is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy EC to give the screened Coulomb energy Escr; screening is nearly isotropic, with Escr≈EC/2.7. For CT pairs WD reduces to a term δWD arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G** level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, δWD reaches -0.9 eV and modifies the sequence of CT energies markedly from that of Escr, giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and WD near a vacancy are calculated; WD changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but δWD and EC do not change. A vacancy yields a positive change ΔP that scatters a charge or CT pair, but the change ΔWD can be negative and large enough to outweigh ΔP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring trapping and recombination of CT pairs generated by subsequent photon absorption, leading to further lattice disruption. Revisions to previous calculations on trapping of CT pairs in anthracene are reported.

22 CFR 506.6 - Publicizing vacancies.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 22 Foreign Relations 2 2010-04-01 2010-04-01 true Publicizing vacancies. 506.6 Section 506.6 Foreign Relations BROADCASTING BOARD OF GOVERNORS PART-TIME CAREER EMPLOYMENT PROGRAM § 506.6 Publicizing vacancies. When applicants from outside the Federal service are desired, part-time vacancies may be...

Effect of annealing ambience on the formation of surface/bulk oxygen vacancies in TiO2 for photocatalytic hydrogen evolution

NASA Astrophysics Data System (ADS)

Hou, Lili; Zhang, Min; Guan, Zhongjie; Li, Qiuye; Yang, Jianjun

2018-01-01

The surface and bulk oxygen vacancy have a prominent effect on the photocatalytic performance of TiO2. In this study, TiO2 possessing different types and concentration of oxygen vacancies were prepared by annealing nanotube titanic acid (NTA) at various temperatures in air or vacuum atmosphere. TiO2 with the unitary bulk single-electron-trapped oxygen vacancies (SETOVs) formed when NTA were calcined in air. Whereas, TiO2 with both bulk and surface oxygen vacancies were obtained when NTA were annealed in vacuum. The series of TiO2 with different oxygen vacancies were systematically characterized by TEM, XRD, PL, XPS, ESR, and TGA. The PL and ESR analysis verified that surface oxygen vacancies and more bulk oxygen vacancies could form in vacuum atmosphere. Surface oxygen vacancies can trap electron and hinder the recombination of photo-generated charges, while bulk SETOVs act as the recombination center. The surface or bulk oxygen vacancies attributed different roles on the photo-absorbance and activity, leading that the sample of NTA-A400 displayed higher hydrogen evolution rate under UV light, whereas NTA-V400 displayed higher hydrogen evolution rate under visible light because bulk SETOVs can improve visible light absorption because sub-band formed by bulk SETOVs prompted the secondary transition of electron excited.

Vacancy charged defects in two-dimensional GaN

NASA Astrophysics Data System (ADS)

González, Roberto; López-Pérez, William; González-García, Álvaro; Moreno-Armenta, María G.; González-Hernández, Rafael

2018-03-01

In this paper, we have studied the structural and electronic properties of vacancy charged defects in the graphene phase (honeycomb type) of gallium nitride (g-GaN) by using first-principle calculations within the framework of the Density Functional Theory. It is found that the vacancies introduce defect levels in the band gap, and these generate a total magnetization in the g-GaN system. The formation energy with different charge states for the vacancies of gallium and nitrogen were calculated, obtaining higher energies than the GaN wurtzite phase (w-GaN). Furthermore, nitrogen vacancies were found to be more stable than gallium vacancies in a whole range of electronic chemical potential. Finally, gallium and nitrogen vacancies produce a nonzero magnetic moment in g-GaN, making it a potential candidate for future spintronics applications.

Energetic, structural and electronic properties of metal vacancies in strained AlN/GaN interfaces.

PubMed

Kioseoglou, J; Pontikis, V; Komninou, Ph; Pavloudis, Th; Chen, J; Karakostas, Th

2015-04-01

AlN/GaN heterostructures have been studied using density-functional pseudopotential calculations yielding the formation energies of metal vacancies under the influence of local interfacial strains, the associated charge distribution and the energies of vacancy-induced electronic states. Interfaces are built normal to the polar <0 0 0 1> direction of the wurtzite structure by joining two single crystals of AlN and GaN that are a few atomic layers thick; thus, periodic boundary conditions generate two distinct heterophase interfaces. We show that the formation energy of vacancies is a function of their distance from the interfaces: the vacancy-interface interaction is found repulsive or attractive, depending on the type of the interface. When the interaction is attractive, the vacancy formation energy decreases with increasing the associated electric charge, and hence the equilibrium vacancy concentration at the interface is greater. This finding can reveal the well-known morphological differences existing between the two types of investigated interfaces. Moreover, we found that the electric charge is strongly localized around the Ga vacancy, while in the case of Al vacancies is almost uniformly distributed throughout the AlN/GaN heterostructure. Crucially, for the applications of heterostructures, metal vacancies introduce deep states in the calculated bandgap at energy levels from 0.5 to 1 eV above the valence band maximum (VBM). It is, therefore, predicted that vacancies could initiate 'green luminescence' i.e. light emission in the energy range of 2.5 eV stemming from electronic transitions between these extra levels, and the conduction band, or energy levels, due to shallow donors.

Electronic structure of oxygen-vacancy defects in amorphous In-Ga-Zn-O semiconductors

NASA Astrophysics Data System (ADS)

Noh, Hyeon-Kyun; Chang, K. J.; Ryu, Byungki; Lee, Woo-Jin

2011-09-01

We perform first-principles density functional calculations to investigate the atomic and electronic properties of various O-vacancy (VO) defects in amorphous indium gallium zinc oxides (a-IGZO). The formation energies of VO have a tendency to increase with increasing number of neighboring Ga atoms, whereas they are generally low in the environment surrounded with In atoms. Thus, adding Ga atoms suppresses the formation of O-deficiency defects, which are considered as the origin of device instability in a-IGZO-based thin film transistors. The conduction band edge state is characterized by the In s orbital and insensitive to disorder, in good agreement with the experimental finding that increasing the In content enhances the carrier density and mobility. In a-IGZO, while most VO defects are deep donors, some of the defects act as shallow donors due to local environments different from those in crystalline oxides. As ionized O vacancies can capture electrons, it is suggested that these defects are responsible for positive shifts of the threshold voltage observed under positive gate bias stress. Under light illumination stress, VO defects can be ionized, becoming VO2+ defects due to the negative-U behavior. When electrons are captured by applying a negative bias voltage, ionized VO2+ defects return to the original neutral charge state. Through molecular dynamics simulations, we find that the initial neutral state is restored by annealing, in good agreement with experiments, although the annealing temperature depends on the local environment. Our calculations show that VO defects play an important role in the instability of a-IGZO-based devices.

24 CFR 983.254 - Vacancies.

Code of Federal Regulations, 2010 CFR

2010-04-01

... vacancy (and notwithstanding the reasonable good faith efforts of the PHA to fill such vacancies), the PHA... on the PHA waiting list referred by the PHA. (3) The PHA and the owner must make reasonable good faith efforts to minimize the likelihood and length of any vacancy. (b) Reducing number of contract...

75 FR 3967 - Bank Secrecy Act Advisory Group; Solicitation of Application for Membership

Federal Register 2010, 2011, 2012, 2013, 2014

2010-01-25

... INFORMATION: The Annunzio-Wylie Anti-Money Laundering Act of 1992 required the Secretary of the Treasury to...--Banking (1 vacancy) Industry Trade Groups--Casino (1 vacancy) Industry Trade Groups--Money Services... Groups--State (1 vacancy) Industry Representatives--Banking (3 vacancies) Industry Representatives--Money...

Highly Efficient Optical Pumping of Spin Defects in Silicon Carbide for Stimulated Microwave Emission

NASA Astrophysics Data System (ADS)

Fischer, M.; Sperlich, A.; Kraus, H.; Ohshima, T.; Astakhov, G. V.; Dyakonov, V.

2018-05-01

We investigate the pump efficiency of silicon-vacancy-related spins in silicon carbide. For a crystal inserted into a microwave cavity with a resonance frequency of 9.4 GHz, the spin population inversion factor of 75 with the saturation optical pump power of about 350 mW is achieved at room temperature. At cryogenic temperature, the pump efficiency drastically increases, owing to an exceptionally long spin-lattice relaxation time exceeding one minute. Based on the experimental results, we find realistic conditions under which a silicon carbide maser can operate in continuous-wave mode and serve as a quantum microwave amplifier.

Vacancy identification in Co+ doped rutile TiO2 crystal with positron annihilation spectroscopy

NASA Astrophysics Data System (ADS)

Qin, X. B.; Zhang, P.; Liang, L. H.; Zhao, B. Z.; Yu, R. S.; Wang, B. Y.; Wu, W. M.

2011-01-01

Co-doped rutile TiO2 films were synthesized by ion implantation. Variable energy positron annihilation Doppler broadening spectroscopy and coincidence Doppler broadening measurements were performed for identification of the vacancies. A newly formed type of vacancy can be concluded by the S-W plot and the CDB results indicated that the oxygen vacancy (VO) complex Ti-Co-VO and/or Ti-VO are formed with Co ions implantation and the vacancy concentration is increased with increase of dopant dose.

Deliberate Disequilibrium: Preparing for a Community College Presidency

ERIC Educational Resources Information Center

McNair, Delores E.

2015-01-01

Anticipated retirements and relatively short tenure in office create a shortage of community college presidents in the United States. To fill the unprecedented number of vacancies requires a cadre of candidates well prepared for the demands of the position. Using Satir's change model as a theoretical framework, this year-long reflective study…

Educational Assessment - Memphis.

ERIC Educational Resources Information Center

Memphis Area Chamber of Commerce, TN. Education Committee.

The result of a plan evolved in order to assess the educational potentials of Memphis with a view toward their exploitation to the fullest to meet the manpower demands of the industrial and commercial community today. An analysis was made of present and projected job vacancies and the character of these positions was determined with respect to…

Back in the Game

ERIC Educational Resources Information Center

McCrea, Bridget

2013-01-01

In 2010, Attila J. Weninger was 61 and ready to retire. But he received a phone call. A recruitment firm hired by the Stevens Point (Wis.) Area Public School District called on Weninger to help the troubled district, which faced budget problems, vacancies in top cabinet positions, and two previously failed referendums. It was in sore need of new…

Density Functional Calculations of Native Defects in CH 3 NH 3 PbI 3 : Effects of Spin–Orbit Coupling and Self-Interaction Error

DOE PAGES

Du, Mao-Hua

2015-04-02

We know that native point defects play an important role in carrier transport properties of CH3NH3PbI3. However, the nature of many important defects remains controversial due partly to the conflicting results reported by recent density functional theory (DFT) calculations. In this Letter, we show that self-interaction error and the neglect of spin–orbit coupling (SOC) in many previous DFT calculations resulted in incorrect positions of valence and conduction band edges, although their difference, which is the band gap, is in good agreement with the experimental value. Moreover, this problem has led to incorrect predictions of defect-level positions. Hybrid density functional calculations,more » which partially correct the self-interaction error and include the SOC, show that, among native point defects (including vacancies, interstitials, and antisites), only the iodine vacancy and its complexes induce deep electron and hole trapping levels inside of the band gap, acting as nonradiative recombination centers.« less

Atomic layer confined vacancies for atomic-level insights into carbon dioxide electroreduction

NASA Astrophysics Data System (ADS)

Gao, Shan; Sun, Zhongti; Liu, Wei; Jiao, Xingchen; Zu, Xiaolong; Hu, Qitao; Sun, Yongfu; Yao, Tao; Zhang, Wenhua; Wei, Shiqiang; Xie, Yi

2017-02-01

The role of oxygen vacancies in carbon dioxide electroreduction remains somewhat unclear. Here we construct a model of oxygen vacancies confined in atomic layer, taking the synthetic oxygen-deficient cobalt oxide single-unit-cell layers as an example. Density functional theory calculations demonstrate the main defect is the oxygen(II) vacancy, while X-ray absorption fine structure spectroscopy reveals their distinct oxygen vacancy concentrations. Proton transfer is theoretically/experimentally demonstrated to be a rate-limiting step, while energy calculations unveil that the presence of oxygen(II) vacancies lower the rate-limiting activation barrier from 0.51 to 0.40 eV via stabilizing the formate anion radical intermediate, confirmed by the lowered onset potential from 0.81 to 0.78 V and decreased Tafel slope from 48 to 37 mV dec-1. Hence, vacancy-rich cobalt oxide single-unit-cell layers exhibit current densities of 2.7 mA cm-2 with ca. 85% formate selectivity during 40-h tests. This work establishes a clear atomic-level correlation between oxygen vacancies and carbon dioxide electroreduction.

Suppression of vacancy cluster growth in concentrated solid solution alloys

DOE PAGES

Zhao, Shijun; Velisa, Gihan; Xue, Haizhou; ...

2016-12-13

Large vacancy clusters, such as stacking-fault tetrahedra, are detrimental vacancy-type defects in ion-irradiated structural alloys. Suppression of vacancy cluster formation and growth is highly desirable to improve the irradiation tolerance of these materials. In this paper, we demonstrate that vacancy cluster growth can be inhibited in concentrated solid solution alloys by modifying cluster migration pathways and diffusion kinetics. The alloying effects of Fe and Cr on the migration of vacancy clusters in Ni concentrated alloys are investigated by molecular dynamics simulations and ion irradiation experiment. While the diffusion coefficients of small vacancy clusters in Ni-based binary and ternary solid solutionmore » alloys are higher than in pure Ni, they become lower for large clusters. This observation suggests that large clusters can easily migrate and grow to very large sizes in pure Ni. In contrast, cluster growth is suppressed in solid solution alloys owing to the limited mobility of large vacancy clusters. Finally, the differences in cluster sizes and mobilities in Ni and in solid solution alloys are consistent with the results from ion irradiation experiments.« less

Vacancy-type defects in Mg-doped GaN grown by ammonia-based molecular beam epitaxy probed using a monoenergetic positron beam

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uedono, Akira; Malinverni, Marco; Martin, Denis

Vacancy-type defects in Mg-doped GaN were probed using a monoenergetic positron beam. GaN films with a thickness of 0.5–0.7 μm were grown on GaN/sapphire templates using ammonia-based molecular beam epitaxy and characterized by measuring Doppler broadening spectra. Although no vacancies were detected in samples with a Mg concentration [Mg] below 7 × 10{sup 19 }cm{sup −3}, vacancy-type defects were introduced starting at above [Mg] = 1 × 10{sup 20 }cm{sup −3}. The major defect species was identified as a complex between Ga vacancy (V{sub Ga}) and multiple nitrogen vacancies (V{sub N}s). The introduction of vacancy complexes was found to correlate with a decreasemore » in the net acceptor concentration, suggesting that the defect introduction is closely related to the carrier compensation. We also investigated Mg-doped GaN layers grown using In as the surfactant. The formation of vacancy complexes was suppressed in the subsurface region (≤80 nm). The observed depth distribution of defects was attributed to the thermal instability of the defects, which resulted in the introduction of vacancy complexes during the deposition process.« less

Point defect induced segregation of alloying solutes in α-Fe

NASA Astrophysics Data System (ADS)

You, Yu-Wei; Zhang, Yange; Li, Xiangyan; Xu, Yichun; Liu, C. S.; Chen, J. L.; Luo, G.-N.

2016-10-01

Segregation of alloying solute toward clusters and precipitates can result in hardening and embrittlement of ferritic and ferritic/martensitic steels in aging nuclear power plants. Thus, it is essential to study the segregation of solute in α-Fe. In this study, the segregation of eight kinds of alloying solutes (Al, Si, P, S, Ga, Ge, As, Se) in defect-free system and at vacancy, divacancy, and self-interstitial atom in α-Fe has been systematically studied by first-principles calculations. We find that it is energetically favorable for multiple solute S or Se atoms to segregate in defect-free system to form solute clusters, whereas it is very difficult for the other solute atoms to form the similar clusters. With the presence of vacancy and divacancy, the segregation of all the solutes are significantly promoted to form vacancy-solute and divacancy-solute clusters. The divacancy-solute cluster is more stable than the vacancy-solute cluster. The most-stable self-interstitial atom 〈110〉 dumbbell is also found to tightly bind with multiple solute atoms. The 〈110〉-S is even more stable than divacancy-S cluster. Meanwhile, the law of mass action is employed to predict the concentration evolution of vacancy-Si, vacancy-P, and vacancy-S clusters versus temperature and vacancy concentration.

Systematic study of the physical origin of ferromagnetism in CeO2 -δ nanoparticles

NASA Astrophysics Data System (ADS)

Ribeiro, A. N.; Ferreira, N. S.

2017-04-01

We have carried out a Schrieffer-Wolff transformation on a general tight-binding Hamiltonian and obtained a 4 f -one-band effective Hubbard Hamiltonian to study the physical origin of ferromagnetism in CeO2 -δ nanoparticle systems. For a low temperature regime and low concentrations of oxygen vacancies, isolated vacancies have previously been showed to form on the {100 } and {110 } surfaces and our studies indicate these will be in singlet and triplet states, respectively. This is sustained by a superexchange interaction between the 4 f electrons of the two cerium atoms, which are the nearest neighbors of the vacancy, and ferromagnetism and antiferromagnetism can coexist. Moreover, increasing the vacancy concentration we found that pairs of vacancies, which have been previously shown to form on the {111 } surfaces, produce Nagaoka ferromagnetism and isolated vacancies in the bulk produce an antiferromagnetic sign. Furthermore, further oxygen vacancy increases are previously known to favor the formation of oxygen vacancy clusters. In this case, our results showed a weakening of the magnetic correlations with respect to temperature. Thus, at a fixed temperature, the magnetic moment is reduced when the concentration of vacancies is increased, which is in agreement with experimental results reported in the literature. Interestingly, at a room-temperature regime, the antiferromagnetic order is destroyed and only the ferromagnetic couplings, produced mainly by isolated vacancies on the {110 } surfaces, survive. Finally, as temperature is increased further, the paramagnetic behavior of 4 f electrons dominates.

All the catalytic active sites of MoS 2 for hydrogen evolution

DOE PAGES

Li, Guoqing; Zhang, Du; Qiao, Qiao; ...

2016-11-29

MoS 2 presents a promising low-cost catalyst for the hydrogen evolution reaction (HER), but the understanding about its active sites has remained limited. Here we present an unambiguous study of the catalytic activities of all possible reaction sites of MoS 2, including edge sites, sulfur vacancies, and grain boundaries. We demonstrate that, in addition to the well-known catalytically active edge sites, sulfur vacancies provide another major active site for the HER, while the catalytic activity of grain boundaries is much weaker. Here, the intrinsic turnover frequencies (Tafel slopes) of the edge sites, sulfur vacancies, and grain boundaries are estimated tomore » be 7.5 s –1 (65–75 mV/dec), 3.2 s –1 (65–85 mV/dec), and 0.1 s –1 (120–160 mV/dec), respectively. We also demonstrate that the catalytic activity of sulfur vacancies strongly depends on the density of the vacancies and the local crystalline structure in proximity to the vacancies. Unlike edge sites, whose catalytic activity linearly depends on the length, sulfur vacancies show optimal catalytic activities when the vacancy density is in the range of 7–10%, and the number of sulfur vacancies in high crystalline quality MoS 2 is higher than that in low crystalline quality MoS 2, which may be related with the proximity of different local crystalline structures to the vacancies.« less

Iron vacancy in tetragonal Fe1-xS crystals and its effect on the structure and superconductivity.

PubMed

Guo, Zhongnan; Sun, Fun; Han, Bingling; Lin, Kun; Zhou, Liang; Yuan, Wenxia

2017-03-29

Understanding the effects of non-stoichiometry on the structure and physical properties of tetragonal Fe chalcogenides is of great importance, especially for developing fascinating superconductivity in this system, which might be very sensitive to the non-stoichiometry. In this study, a series of Fe 1-x S single crystals were synthesized by a hydrothermal method, which show varying concentrations of Fe vacancies (0 ≤ x ≤ 0.1) in the structure. Based on the crystal samples, the effects of vacancies on the crystal structure and physical properties were studied. The vacancy-free sample (x = 0) showed a metallic state in resistance and superconductivity below 4.5 K, whereas for the samples with Fe vacancies (x ≥ 0.05), the SC was degraded and the sample exhibited semiconducting behavior. Structural analysis showed that the Fe vacancy decreases the lattice parameter a, but elongates c, leading to enhanced tetragonality in Fe 1-x S. Selected-area electron diffraction showed that the vacancy in Fe 1-x S was disordered, which is different from the scenario in FeSe-based materials. On combining the abovementioned results with the first-principles calculations, it was speculated that the disappearance of SC in non-stoichiometric Fe 1-x S resulted from the localization of the 3d electrons of Fe. Moreover, the accompanied metal-insulator transition induced by Fe vacancy mainly belonged to the Mott mechanism because the vacancy did not significantly alter the band structure. These results not only provide deep insight into the effect of Fe vacancy in Fe chalcogenides, but also provide a basis to effectively induce SC in Fe sulfides by decreasing the number of Fe vacancies.

Studies of Point Defects and Defect Interactions in Metals Using Perturbed Gamma Gamma Angular Correlations

NASA Astrophysics Data System (ADS)

Shropshire, Steven Leslie

Point defects in plastically deformed Au, Pt, and Ni were studied with atomic-scale sensitivity using the perturbed gamma-gamma angular correlations (PAC) technique by monitoring formation and transformation of complexes of vacancy defects with very dilute ^{111}In/ ^{111}Cd solute probes. Three topics were investigated: (1) Production of vacancy defects during plastic deformation of Au was investigated to differentiate models of defect production. Concentrations of mono-, di-, and tri-vacancy species were measured in Au, and the ratio of mono- to di-vacancies was found to be independent of the amount of deformation. Results indicate that point defects are produced in correlated lattice locations, such as in "strings", as a consequence of dislocation interactions and not at random locations. (2) Hydrogen interactions with vacancy-solute complexes were studied in Pt. From thermal detrapping experiments, binding of hydrogen in complexes with mono-, di- and tri-vacancies was determined using a model for hydrogen diffusing in a medium with traps, with enthalpies all measured in the narrow range 0.23-0.28 eV, proving that the binding is insensitive to the precise structure of small vacancy clusters. Nuclear relaxation of the probe in a trivacancy complex in Pt was studied as a function of temperature, from which an activation energy of 0.34 eV was measured. This value is inconsistent with relaxation caused by diffusion or trapping of hydrogen, but explainable by dynamical hopping of the PAC probe atom in a cage of vacancies. (3) By observing transformations between vacancy-solute complexes induced by annihilation reactions, it was demonstrated that interstitials are produced during plastic deformation. The evolution of concentrations of the different vacancy complexes under an interstitial flux was measured and analyzed using a kinetic-rate model, from which interstitial capture cross-sections for the different vacancy complexes and the relative quantities of interstitial species in the flux were determined. Deformation of Au was found to produce only mono- and di-interstitial fluxes in a 1:2 ratio. Cross-sections increased rapidly with the number of vacancies, which is attributed to the amount of relaxation of lattice strains around solute-vacancy complexes.

A nanodiamond-fluorescein conjugate for cell studies

NASA Astrophysics Data System (ADS)

Pedroso-Santana, Seidy; Fleitas-Salazar, Noralvis; Sarabia-Sainz, Andrei; Silva-Campa, Erika; Burgara-Estrella, Alexel; Angulo-Molina, Aracely; Melendrez, Rodrigo; Pedroza-Montero, Martin; Riera, Raul

2018-03-01

The use of nanodiamonds in studies with living systems generally involves the modification of their surfaces with functional groups. Fluorescent molecules can be attached to these groups, so that one can know the exact position of the particles in each moment of the interaction with the cells. Here we modify the surface of detonation nanodiamonds and nitrogen-vacancy center nanodiamonds using carboxylation and hydroxylation procedures. Subsequent reactions with silicates and cysteine, before addition of fluorescein allow to obtain fluorescent nano-conjugates. We used confocal microscopy to observe the position of nanodiamonds interacting with HeLa cells. At 3 h post-incubation the green fluorescence is localized in extracellular rounded like-vesicles assemblies while at 24 h the conjugates can be observed inside the cells. The measurement of the fluorescence emitted by both conjugates allowed to find an enhanced emission of fluorescein isothiocyanate (FITC) when the nitrogen-vacancy center is present. We propose the existence of a fluorescence enhancement by electron transference process. The procedure described in this work allows the functionalization of nanodiamonds with FITC and other molecules using functional surface groups and small size mediators. Also, as was proved in our work, the nanodiamond-fluorescein conjugates can be used to track nanoparticles position within the cell. Localization studies are particularly important for drug delivery applications of nanodiamonds.

Probing the effects of defects on ferroelectricity in ferroelectric thin films

NASA Astrophysics Data System (ADS)

Zhu, Lin

Ferroelectric materials have been intensively studied due to their interesting properties such as piezoelectricity, ferroelectricity including spontaneous polarization, remnant polarization, hysteresis loop, and etc. In this study, effects of defects, thickness, and temperature on ferroelectric stability, hysteresis loop, and phase transition in ferroelectric thin films have been investigated using molecular dynamics simulations with first-principles effective Hamiltonian. Various types of defects are considered including oxygen vacancy, hydrogen contamination, and dead layer. We first study the effects of oxygen vacancy on ferroelectricity in PbTiO3 (PTO) thin films. An oxygen vacancy has been modeled as a +2q charged point defect which generates local strain and electrostatic fields. Atomic displacements induced by an oxygen vacancy were obtained by first-principles calculations and the corresponding strain field was fitted with elastic continuum model of a point defect. The obtained local strain and electrostatic fields are the inputs to the molecular dynamics (MD) simulations. We limited the oxygen vacancies in the interfacial layers between the film and electrodes. Oxygen vacancies reduce the spontaneous polarization and significantly increase the critical thickness below which the spontaneous polarization disappears. With the presence of oxygen vacancy only at one interface layer, PTO film exhibits asymmetric hysteresis loop which is consistent with experimental observations about the imprint effect. In the heating-up and cooling-down processes, oxygen vacancies weaken the phase transitions, but contribute tension along the thickness direction at high temperature. First-principles calculations are performed to determine the possible position, formation energy, and mobility of the interstitial hydrogen atom, and the calculated results are used as inputs to MD simulations in a large system. The hydrogen atom is able to move within one unit cell with small energy barriers. The energy difference between a hydrogen contaminated PTO and a pure PTO is considered as an energy penalty term induced by hydrogen contamination. Then, the effective Hamiltonian with the energy penalty is employed in MD simulations to investigate the effects of hydrogen contamination on the ferroelectric responses of PTO films. The hysteresis loops are presented and analyzed for PTO films with various concentrations of hydrogen impurities and thicknesses. Hydrogen contamination reduces the remnant polarization, especially for thin films. As the concentration of hydrogen impurities increases, the critical thickness increases. By analyzing the vertical cross section snapshots, it has been found that the hydrogen impurities near interfaces affect the polarization throughout the entire PTO film. To study the effect of the dead layer (depolarization field), the soft modes in the top and bottom layers are constrained to be zero, which gives rise to the reduced polarization and increased critical thickness. Negative capacitance is a new and hot topic, which was recently observed by experiment. It is a transient effect that correlated with depolarization field. Some preliminary results and application of negative capacitance are discussed.

A comment on Baker et al. 'The time dependence of an atom-vacancy encounter due to the vacancy mechanism of diffusion'

NASA Astrophysics Data System (ADS)

Dasenbrock-Gammon, Nathan; Zacate, Matthew O.

2017-05-01

Baker et al. derived time-dependent expressions for calculating average number of jumps per encounter and displacement probabilities for vacancy diffusion in crystal lattice systems with infinitesimal vacancy concentrations. As shown in this work, their formulation is readily expanded to include finite vacancy concentration, which allows calculation of concentration-dependent, time-averaged quantities. This is useful because it provides a computationally efficient method to express lineshapes of nuclear spectroscopic techniques through the use of stochastic fluctuation models.

Ionic liquid self-combustion synthesis of BiOBr/Bi24O31Br10 heterojunctions with exceptional visible-light photocatalytic performances

NASA Astrophysics Data System (ADS)

Li, Fa-Tang; Wang, Qing; Ran, Jingrun; Hao, Ying-Juan; Wang, Xiao-Jing; Zhao, Dishun; Qiao, Shi Zhang

2014-12-01

Heterostructured BiOBr/Bi24O31Br10 nanocomposites with surface oxygen vacancies are constructed by a facile in situ route of one-step self-combustion of ionic liquids. The compositions can be easily controlled by simply adjusting the fuel ratio of urea and 2-bromoethylamine hydrobromide (BTH). BTH serves not only as a fuel, but also as a complexing agent for ionic liquids and a reactant to supply the Br element. The heterojunctions show remarkable adsorptive ability for both the cationic dye of rhodamine B (RhB) and the anionic dye of methylene orange (MO) at high concentrations, which is attributed to the abundant surface oxygen vacancies. The sample containing 75.2% BiOBr and 24.8% Bi24O31Br10 exhibits the highest photocatalytic activity. Its reaction rate constant is 4.0 and 9.0 times that of pure BiOBr in degrading 50 mg L-1 of RhB and 30 mg L-1 of MO under visible-light (λ > 400 nm) irradiation, respectively, which is attributed to the narrow band gap and highly efficient transfer efficiency of charge carriers. Different photocatalytic reaction processes and mechanisms over pure BiOBr and heterojunctions are proposed.Heterostructured BiOBr/Bi24O31Br10 nanocomposites with surface oxygen vacancies are constructed by a facile in situ route of one-step self-combustion of ionic liquids. The compositions can be easily controlled by simply adjusting the fuel ratio of urea and 2-bromoethylamine hydrobromide (BTH). BTH serves not only as a fuel, but also as a complexing agent for ionic liquids and a reactant to supply the Br element. The heterojunctions show remarkable adsorptive ability for both the cationic dye of rhodamine B (RhB) and the anionic dye of methylene orange (MO) at high concentrations, which is attributed to the abundant surface oxygen vacancies. The sample containing 75.2% BiOBr and 24.8% Bi24O31Br10 exhibits the highest photocatalytic activity. Its reaction rate constant is 4.0 and 9.0 times that of pure BiOBr in degrading 50 mg L-1 of RhB and 30 mg L-1 of MO under visible-light (λ > 400 nm) irradiation, respectively, which is attributed to the narrow band gap and highly efficient transfer efficiency of charge carriers. Different photocatalytic reaction processes and mechanisms over pure BiOBr and heterojunctions are proposed. Electronic supplementary information (ESI) available: XRD pattern for composition calculation (Fig. S1), SEM photographs (Fig. S2), N2 absorption-desorption isotherms (Fig. S3), STEM images (Fig. S4), time-course variation of ln(C0/C) of dyes (Fig. S5), Appearance photographs for adsorption of dyes (Fig. S6), UV-Vis absorption spectra of NBT (Fig. S7), pseudo-first order rate constants for RhB and MO degradation (Tables S1 and S2), electronegativity, calculated CB and VB edge positions (Table S3). See DOI: 10.1039/c4nr05451b

7 CFR 1205.327 - Vacancies.

Code of Federal Regulations, 2011 CFR

2011-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE COTTON RESEARCH AND PROMOTION Cotton Research and Promotion Order Cotton Board § 1205.327 Vacancies. To fill any vacancy occasioned by the...

7 CFR 1205.327 - Vacancies.

Code of Federal Regulations, 2013 CFR

2013-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE COTTON RESEARCH AND PROMOTION Cotton Research and Promotion Order Cotton Board § 1205.327 Vacancies. To fill any vacancy occasioned by the...

7 CFR 1205.327 - Vacancies.

Code of Federal Regulations, 2014 CFR

2014-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE COTTON RESEARCH AND PROMOTION Cotton Research and Promotion Order Cotton Board § 1205.327 Vacancies. To fill any vacancy occasioned by the...

Evidence for oxygen vacancy or ferroelectric polarization induced switchable diode and photovoltaic effects in BiFeO3 based thin films.

PubMed

Guo, Yiping; Guo, Bing; Dong, Wen; Li, Hua; Liu, Hezhou

2013-07-12

The diode and photovoltaic effects of BiFeO3 and Bi0.9Sr0.1FeO(3-δ) polycrystalline thin films were investigated by poling the films with increased magnitude and alternating direction. It was found that both electromigration of oxygen vacancies and polarization flipping are able to induce switchable diode and photovoltaic effects. For the Bi0.9Sr0.1FeO(3-δ) thin films with high oxygen vacancy concentration, reversibly switchable diode and photovoltaic effects can be observed due to the electromigration of oxygen vacancies under an electric field much lower than its coercive field. However, for the pure BiFeO3 thin films with lower oxygen vacancy concentration, the reversibly switchable diode and photovoltaic effect is hard to detect until the occurrence of polarization flipping. The switchable diode and photovoltaic effects can be explained well using the concepts of Schottky-like barrier-to-Ohmic contacts resulting from the combination of oxygen vacancies and polarization. The sign of photocurrent could be independent of the direction of polarization when the modulation of the energy band induced by oxygen vacancies is large enough to offset that induced by polarization. The photovoltaic effect induced by the electromigration of oxygen vacancies is unstable due to the diffusion of oxygen vacancies or the recombination of oxygen vacancies with hopping electrons. Our work provides deep insights into the nature of diode and photovoltaic effects in ferroelectric films, and will facilitate the advanced design of switchable devices combining spintronic, electronic, and optical functionalities.

First-principles study of stability of helium-vacancy complexes below tungsten surfaces

NASA Astrophysics Data System (ADS)

Yang, L.; Bergstrom, Z. J.; Wirth, B. D.

2018-05-01

Density function theory calculations have been performed to study the stability of small helium-vacancy (He-V) complexes near tungsten (W) surfaces of different orientations. The results show that the stability of vacancies and He-V complexes near W surfaces depends on surface orientation. However, as the depth below the surface increased beyond about 0.65-0.8 nm, the stability of He-V complexes is similar to the bulk. The formation energies of single vacancies and di-vacancies at depths less than 0.2 nm below the W(110) surface are higher than for W(100) or W(111) surfaces, but have lower energies at depths between 0.2 and 0.65 nm. The formation energies of He-V complexes below W surfaces are sensitive to the geometric orientation of the He and vacancy, especially below the W(111) surface. Within about 0.2 nm of the top layer of the three W surfaces, neither a vacancy nor a di-vacancy can trap He. Because of the lower formation energy of He-V complexes and higher He binding energy to vacancies below the W(110) surface, the He desorption from the W(110) surface is less likely to occur than from the W(100) and W(111) surfaces. Our results provide fundamental insight into the differences in surface morphology changes observed in single W crystals with different surface orientations under He plasma exposure.

Environmental Quality Assessment of Built Areas with High Vacancy

NASA Astrophysics Data System (ADS)

Jiang, Y.; Yuan, Y.; Neale, A. C.

2015-12-01

Around the world, many urban areas are challenged by vacant and abandoned residential and business property. High vacancy areas have often been associated with increasing public safety problems and declining property values and subsequent tax base. High vacancy can lead to visible signs of city decline and significant barriers to the revitalization of cities. Addressing the problem of vacancy requires knowledge of vacancy patterns and their possible contributing factors. In this study, we evaluated the ten year (2005-2015) urban environmental changes for some high vacancy areas. Social and economic variables derived from U.S. census data such as non-white population, employment rate, housing price, and environmental variables derived from National Land Cover Data such as land cover and impervious area, were used as the basis for analysis. Correlation analysis and principle components analysis were performed at the Census Block Group level. Three components were identified and interpreted as economic status, urbanness, and greenness. A synthetic Urban Environmental Quality (UEQ) index was developed by integrating the three principle components according to their weights. Comparisons of the UEQ indices between the 2005 and 2015 in the increasingly high vacancy area provided useful information for investigating the possible associations between social, economic, and environmental factors, and the vacancy status. This study could provide useful information for understanding the complex issues leading to vacancy and facilitating future rehabilitation of vacant urban area.

38 CFR 1.896 - Publicizing vacancies.

Code of Federal Regulations, 2010 CFR

2010-07-01

... PROVISIONS Part-Time Career Employment Program § 1.896 Publicizing vacancies. When applicants from outside the Federal service are desired, part-time vacancies may be publicized through various recruiting...

Feasibility Study of Problems in the Collection of Data on Job Vacancies.

ERIC Educational Resources Information Center

Illinois State Dept. of Labor, Chicago. Bureau of Employment Security.

Sixty-two firms within 20 industries were surveyed to determine (1) a definition for the term "job vacancy," (2) the extent of job vacancy records of employers, (3) the possibility of data collection on job vacancies, and (4) the problems expected to be encountered in such a collection. After stratification of an industry by the relative size of…

The stability of vacancy-like defects in amorphous silicon

NASA Astrophysics Data System (ADS)

Joly, Jean-Francois; Mousseau, Normand

2013-03-01

The contribution of vacancy-like defects to the relaxation of amorphous silicon (a-Si) has been a matter of debate for a long time. Due to their disordered nature, there is a large number local environments in which such a defect can exists. Previous numerical studies the vacancy in a-Si have been limited to small systems and very short timescales. Here we use kinectic ART (k-ART), an off-lattice kinetic Monte-Carlo simulation method with on-the-fly catalog building to study the time evolution of 1000 different single vacancy configurations in a well-relaxed a-Si model. Our results show that most of the vacancies are annihlated quickly. In fact, while 16% of the 1000 isolated vacancies survive for more than 1 ns of simulated time, 0.043% remain after 1 ms and only 6 of them survive longer than 0.1 second. Diffusion of the full vacancy is only seen in 19% of the configurations and diffusion usually leads directly to the annihilation of the defect. The actual annihilation event, in which one of the defective atoms fills the vacancy, is usually similar in all the configurations but local bonding environment heavily influence its activation barrier and relaxation energy.

Investigation of AlGaN/GaN HEMTs degradation with gate pulse stressing at cryogenic temperature

NASA Astrophysics Data System (ADS)

Wang, Ning; Wang, Hui; Lin, Xinpeng; Qi, Yongle; Duan, Tianli; Jiang, Lingli; Iervolino, Elina; Cheng, Kai; Yu, Hongyu

2017-09-01

Degradation on DC characteristics of AlGaN/GaN high electron mobility transistors (HEMTs) after applying pulsed gate stress at cryogenic temperatures is presented in this paper. The nitrogen vacancy near to the AlGaN/GaN interface leads to threshold voltage of stress-free sample shifting positively at low temperature. The anomalous behavior of threshold voltage variation (decrease first and then increase) under gate stressing as compared to stress-free sample is observed when lowing temperature. This can be correlated with the pre-existing electron traps in SiNX layer or at SiNX/AlGaN interface which can be de-activated and the captured electrons inject back to channel with lowering temperature, which counterbalances the influence of nitrogen vacancy on threshold voltage shift.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Luo, Langli; Su, Mao; Yan, Pengfei

The presence of water vapor, intentional or unavoidable, is crucial to many materials applications, such as steam generator, turbine engine, fuel cell, catalyst, and corrosion 1-6. Phenomenologically, water vapor has been noticed to accelerate oxidation of metals/alloys 7,8, however, the atomistic mechanisms remain elusive. Herein, through direct in situ atomic-scale transmission electron microscopy observation and density functional theory calculation, we reveal that water vapor enhanced oxidation of Ni-Cr alloy is associated with proton dissolution promoted vacancy formation, migration and clustering. Protons derived from water dissociation occupy interstitial position in the oxide lattice, which consequently leads to the lowering of bothmore » vacancy formation energy and the cation diffusion barrier. The atomic scale observations reveal a water vapor derived proton mediated oxide growth mechanism, which provides insights for reckoning many technological processes concerning materials in moist environment at elevated temperatures.« less

Taming interfacial electronic properties of platinum nanoparticles on vacancy-abundant boron nitride nanosheets for enhanced catalysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Wenshuai; Wu, Zili; Foo, Guo Shiou

Taming interfacial electronic effects on Pt nanoparticles modulated by their concomitants has emerged as an intriguing approach to optimize Pt catalytic performance. Here, we report Pt nanoparticles assembled on vacancy-abundant hexagonal boron nitride nanosheets and their use as a model catalyst to embrace an interfacial electronic effect on Pt induced by the nanosheets with N-vacancies and B-vacancies for superior CO oxidation catalysis. Experimental results indicate that strong interaction exists between Pt and the vacancies. Bader charge analysis shows that with Pt on B-vacancies, the nanosheets serve as a Lewis acid to accept electrons from Pt, and on the contrary, whenmore » Pt sits on N-vacancies, the nanosheets act as a Lewis base for donating electrons to Pt. The overall-electronic effect demonstrates an electron-rich feature of Pt after assembling on hexagonal boron nitride nanosheets. Such an interfacial electronic effect makes Pt favour the adsorption of O 2, alleviating CO poisoning and promoting the catalysis.« less

Taming interfacial electronic properties of platinum nanoparticles on vacancy-abundant boron nitride nanosheets for enhanced catalysis

DOE PAGES

Zhu, Wenshuai; Wu, Zili; Foo, Guo Shiou; ...

2017-06-09

Taming interfacial electronic effects on Pt nanoparticles modulated by their concomitants has emerged as an intriguing approach to optimize Pt catalytic performance. Here, we report Pt nanoparticles assembled on vacancy-abundant hexagonal boron nitride nanosheets and their use as a model catalyst to embrace an interfacial electronic effect on Pt induced by the nanosheets with N-vacancies and B-vacancies for superior CO oxidation catalysis. Experimental results indicate that strong interaction exists between Pt and the vacancies. Bader charge analysis shows that with Pt on B-vacancies, the nanosheets serve as a Lewis acid to accept electrons from Pt, and on the contrary, whenmore » Pt sits on N-vacancies, the nanosheets act as a Lewis base for donating electrons to Pt. The overall-electronic effect demonstrates an electron-rich feature of Pt after assembling on hexagonal boron nitride nanosheets. Such an interfacial electronic effect makes Pt favour the adsorption of O 2, alleviating CO poisoning and promoting the catalysis.« less

Migration mechanisms and diffusion barriers of vacancies in Ga2O3

NASA Astrophysics Data System (ADS)

Kyrtsos, Alexandros; Matsubara, Masahiko; Bellotti, Enrico

2017-06-01

We employ the nudged elastic band and the dimer methods within the standard density functional theory (DFT) formalism to study the migration of the oxygen and gallium vacancies in the monoclinic structure of β -Ga2O3 . We identify all the first nearest neighbor paths and calculate the migration barriers for the diffusion of the oxygen and gallium vacancies. We also identify the metastable sites of the gallium vacancies which are critical for the diffusion of the gallium atoms. The migration barriers for the diffusion of the gallium vacancies are lower than the migration barriers for oxygen vacancies by 1 eV on average, suggesting that the gallium vacancies are mobile at lower temperatures. Using the calculated migration barriers we estimate the annealing temperature of these defects within the harmonic transition state theory formalism, finding excellent agreement with the observed experimental annealing temperatures. Finally, we suggest the existence of percolation paths which enable the migration of the species without utilizing all the migration paths of the crystal.

Oxygen Vacancy Linear Clustering in a Perovskite Oxide

DOE PAGES

Eom, Kitae; Choi, Euiyoung; Choi, Minsu; ...

2017-07-14

Oxygen vacancies have been implicitly assumed isolated ones, and understanding oxide materials possibly containing oxygen vacancies remains elusive within the scheme of the isolated vacancies, although the oxygen vacancies have been playing a decisive role in oxide materials. We report the presence of oxygen vacancy linear clusters and their orientation along a specific crystallographic direction in SrTiO 3, a representative of a perovskite oxide. The presence of the linear clusters and associated electron localization was revealed by an electronic structure represented in the increase in the Ti 2+ valence state or corresponding Ti 3d 2 electronic configuration along with divacancymore » cluster model analysis and transport measurement. The orientation of the linear clusters along the [001] direction in perovskite SrTiO 3 was verified by further X-ray diffuse scattering analysis. And because SrTiO 3 is an archetypical perovskite oxide, the vacancy linear clustering with the specific aligned direction and electron localization can be extended to a wide variety of the perovskite oxides.« less

Oxygen Vacancy Linear Clustering in a Perovskite Oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eom, Kitae; Choi, Euiyoung; Choi, Minsu

Oxygen vacancies have been implicitly assumed isolated ones, and understanding oxide materials possibly containing oxygen vacancies remains elusive within the scheme of the isolated vacancies, although the oxygen vacancies have been playing a decisive role in oxide materials. We report the presence of oxygen vacancy linear clusters and their orientation along a specific crystallographic direction in SrTiO 3, a representative of a perovskite oxide. The presence of the linear clusters and associated electron localization was revealed by an electronic structure represented in the increase in the Ti 2+ valence state or corresponding Ti 3d 2 electronic configuration along with divacancymore » cluster model analysis and transport measurement. The orientation of the linear clusters along the [001] direction in perovskite SrTiO 3 was verified by further X-ray diffuse scattering analysis. And because SrTiO 3 is an archetypical perovskite oxide, the vacancy linear clustering with the specific aligned direction and electron localization can be extended to a wide variety of the perovskite oxides.« less

In-Situ TEM Visualization Of Vacancy Injection And Chemical Partition During Oxidation Of Ni-Cr Nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Chong M.; Genc, Arda; Cheng, Huikai

2014-01-14

Oxidation of alloy often involves chemical partition and injection of vacancies. Chemical partition is the consequence of selective oxidation, while injection of vacancies is associated with the differences of diffusivity of cations and anions. It is far from clear as how the injected vacancies behave during oxidation of metal. Using in-situ transmission electron microscopy, we captured unprecedented details on the collective behavior of injected vacancies during oxidation of metal, featuring an initial multi-site oxide nucleation, vacancy supersaturation, nucleation of a single cavity, sinking of vacancies into the cavity and accelerated oxidation of the particle. High sensitive energy dispersive x-ray spectroscopymore » mapping reveals that Cr is preferentially oxidized even at the initial oxidation, leading to a structure that Cr oxide is sandwiched near the inner wall of the hollow particle. The work provides a general guidance on tailoring of nanostructured materials involving multi-ion exchange such as core-shell structured composite nanoparticles.« less

Plentiful magnetic moments in oxygen deficient SrTiO 3

DOE PAGES

Ganesh, Panchapakesan; Lopez-Bezanilla, Alejandro; Littlewood, Peter B.

2015-10-06

In this research, correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO 3. Hole and electron doping of oxygen deficient SrTiO 3 yields various degrees of magnetization as a result of the interaction between localized magnetic moments at the defect sites. Different kinds of Ti atomic orbital hybridization are described as a function of the doping level and defect geometry. We find that magnetism in SrTiO 3–δ is sensitive to the arrangement of neighbouring vacancy sites, charge carrier density, and vacancy-vacancy interaction. Permanent magnetic moments inmore » the absence of vacancy doping electrons are observed. Our description of the charged clusters of oxygen vacancies widens the previous descriptions of mono- and multi-vacancies and points out the importance of the controlled formation at the atomic level of defects for the realization of transition metal oxide based devices with a desirable magnetic performance.« less

In-Situ TEM visualization of vacancy injection and chemical partition during oxidation of Ni-Cr nanoparticles

PubMed Central

Wang, Chong-Min; Genc, Arda; Cheng, Huikai; Pullan, Lee; Baer, Donald R.; Bruemmer, Stephen M.

2014-01-01

Oxidation of alloy often involves chemical partition and injection of vacancies. Chemical partition is the consequence of selective oxidation, while injection of vacancies is associated with the differences of diffusivity of cations and anions. It is far from clear as how the injected vacancies behave during oxidation of metal. Using in-situ transmission electron microscopy, we captured unprecedented details on the collective behavior of injected vacancies during oxidation of metal, featuring an initial multi-site oxide nucleation, vacancy supersaturation, nucleation of a single cavity, sinking of vacancies into the cavity and accelerated oxidation of the particle. High sensitive energy dispersive x-ray spectroscopy mapping reveals that Cr is preferentially oxidized even at the initial oxidation, leading to a structure that Cr oxide is sandwiched near the inner wall of the hollow particle. The work provides a general guidance on tailoring of nanostructured materials involving multi-ion exchange such as core-shell structured composite nanoparticles. PMID:24418778

7 CFR 981.36 - Vacancy.

Code of Federal Regulations, 2010 CFR

2010-01-01

... Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE ALMONDS GROWN IN CALIFORNIA Order Regulating Handling Almond Board of California § 981.36 Vacancy. To fill any vacancy occasioned by the death, removal...

Controlled manipulation of oxygen vacancies using nanoscale flexoelectricity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Das, Saikat; Wang, Bo; Cao, Ye

Oxygen vacancies, especially their distribution, are directly coupled to the electromagnetic properties of oxides and related emergent functionalities that have implications for device applications. Here using a homoepitaxial strontium titanate thin film, we demonstrate a controlled manipulation of the oxygen vacancy distribution using the mechanical force from a scanning probe microscope tip. By combining Kelvin probe force microscopy imaging and phase-field simulations, we show that oxygen vacancies can move under a stress-gradient-induced depolarisation field. When tailored, this nanoscale flexoelectric effect enables a controlled spatial modulation. In motion, the scanning probe tip thereby deterministically reconfigures the spatial distribution of vacancies. Finally,more » the ability to locally manipulate oxygen vacancies on-demand provides a tool for the exploration of mesoscale quantum phenomena and engineering multifunctional oxide devices.« less

On the validity of the amphoteric-defect model in gallium arsenide and a criterion for Fermi-level pinning by defects

NASA Astrophysics Data System (ADS)

Chen, C.-H.; Tan, T. Y.

1995-10-01

Using the theoretically calculated point-defect total-energy values of Baraff and Schlüter in GaAs, an amphoteric-defect model has been proposed by Walukiewicz to explain a large number of experimental results. The suggested amphoteric-defect system consists of two point-defect species capable of transforming into each other: the doubly negatively charged Ga vacancy V {Ga/2-} and the triply positively charged defect complex (ASGa+ V As)3+, with AsGa being the antisite defect of an As atom occupying a Ga site and V As being an As vacancy. When present in sufficiently high concentrations, the amphoteric defect system V {Ga/2-}/(AsGa+ V As)3+ is supposed to be able to pin the GaAs Fermi level at approximately the E v +0.6 eV level position, which requires that the net free energy of the V Ga/(AsGa+ V As) defect system to be minimum at the same Fermi-level position. We have carried out a quantitative study of the net energy of this defect system in accordance with the individual point-defect total-energy results of Baraff and Schlüter, and found that the minimum net defect-system-energy position is located at about the E v +1.2 eV level position instead of the needed E v +0.6 eV position. Therefore, the validity of the amphoteric-defect model is in doubt. We have proposed a simple criterion for determining the Fermi-level pinning position in the deeper part of the GaAs band gap due to two oppositely charged point-defect species, which should be useful in the future.

5 CFR 330.705 - Order of selection in filling vacancies from outside the agency's workforce.

Code of Federal Regulations, 2010 CFR

2010-01-01

...; (13) The retention of individuals whose positions are brought into the competitive service under § 316... chapter; (14) The retention of an employee for whom OPM has approved a rule 5.1 variation; (15) The... approved by OPM (i.e., interagency job swaps); and (19) Transfer or reinstatement of an individual who...

Do Job Requirements and Work Conditions Interact with Individual Characteristics To Influence Teacher Attraction to the Principalship?

ERIC Educational Resources Information Center

Newton, Rose Mary; Zeitoun, Peter

Policymakers have called for reinventing the principal's role because the long list of duties assigned to principals discourages potential applicants from applying for position vacancies. The focus of this study was to examine teachers' attraction to the principalship. Its purpose was to generate practical information that will inform efforts of…

Succession planning: securing the future.

PubMed

Bolton, Julia; Roy, Wendy

2004-12-01

Succession planning is an essential business strategy for healthcare organizations, given the impending retirement of the huge Baby Boomer cohort of experienced nurses. It ensures that there will be qualified candidates when key vacancies occur. The authors describe the critical elements of a succession plan and suggest ways to implement them. The model can be applied to leadership and clinical positions.

Teach for America Placement and Teacher Vacancies: Evidence from the Mississippi Delta

ERIC Educational Resources Information Center

Curran, Chris

2017-01-01

Background/Context: TFA represents an influential yet controversial preparation route for new teachers. In recent years, TFA has received criticism from traditionally trained teachers and schools of education on the basis that they are crowding out or taking positions away from non-TFA teachers. Despite this criticism, research on TFA has tended…

Improving healthcare recruitment: the jupiter medical center experience.

PubMed

Uomo, Paul Dell; Schwieters, Jill

2009-04-01

Hospitals that want to improve their recruitment efforts should: Make recruitment a priority within the organization. Take steps to reduce high vacancy rates and turnover among first-year employees. Develop a recruitment marketing plan for key positions. Establish human resources metrics to track costs and effectiveness of recruiting efforts. Enhance the recruitment process for hiring managers and job candidates.

Tuning in to Local Labor Markets: Findings from the Sectoral Employment Impact Study

ERIC Educational Resources Information Center

Maguire, Sheila; Freely, Joshua; Clymer, Carol; Conway, Maureen; Schwartz, Deena

2010-01-01

Over the past two decades, an innovative approach to workforce development known as sectoral employment has emerged, resulting in the creation of industry-specific training programs that prepare unemployed and underskilled workers for skilled positions and connect them with employers seeking to fill such vacancies. In 2003, with funding from the…

Positron annihilation spectroscopy in doped p-type ZnO

NASA Astrophysics Data System (ADS)

Majumdar, Sayanee; Sanyal, D.

2011-07-01

Positron annihilation lifetime (PAL) spectroscopy has been used to investigate the vacancy type defect of the Li and N doped ZnO. The mono-vacancies, shallow -vacancies and open volume defects have been found in both the Li and N doped ZnO. The mono-vacancies, shallow-vacancies and open volume defects increase in N-doped ZnO as the size of N is quite high compared to Li. Positron annihilation study showed that the doping above 1-3% Li and 3-4% N in ZnO are not required in order to achieve low resistivity, high hole concentration and good mobility.

Vacancy effects on the electronic and structural properties pentacene

NASA Astrophysics Data System (ADS)

Laraib, Iflah; Janotti, Anderson

Defects in organic crystals are likely to affect charge transport in organic electronic devices. Vacancies can create lattice distortions and modify electronic states associated with the molecules in its surrounding. Spectroscopy experiments indicate that molecular vacancies trap charge carriers. Experimental characterization of individual defects is challenging and unambiguous. Here we use density functional calculations including van der Waals interactions in a supercell approach to study the single vacancy in pentacene, a prototype organic semiconductor. We determine formation energies, local lattice relaxations, and discuss how vacancies locally distort the lattice and affect the electronic properties of the host organic semiconductor.

Vacancy Transport and Interactions on Metal Surfaces

DTIC Science & Technology

2014-03-06

prevent obtaining systematical pictures with atomic scale resolution. Thus the experiments on adatom and mono -vacancy surface diffusion on Ag(110) were...vacuum conditions with atomic scale resolution with Scanning Tunneling Microscope (STM) and Field Ion Microscope (FIM). For each investigated material...experimental conditions for creation of surface vacancies on Au(100) has been determined and observations of surface diffusion of mono vacancies has been

Full-potential KKR calculations for vacancies in Al : Screening effect and many-body interactions

NASA Astrophysics Data System (ADS)

Hoshino, T.; Asato, M.; Zeller, R.; Dederichs, P. H.

2004-09-01

We give ab initio calculations for vacancies in Al . The calculations are based on the generalized-gradient approximation in the density-functional theory and employ the all-electron full-potential Korringa-Kohn-Rostoker Green’s function method for point defects, which guarantees the correct embedding of the cluster of point defects in an otherwise perfect crystal. First, we confirm the recent calculated results of Carling [Phys. Rev. Lett. 85, 3862 (2000)], i.e., repulsion of the first-nearest-neighbor (1NN) divacancy in Al , and elucidate quantitatively the micromechanism of repulsion. Using the calculated results for vacancy formation energies and divacancy binding energies in Na , Mg , Al , and Si of face-centered-cubic, we show that the single vacancy in nearly free-electron systems becomes very stable with increasing free-electron density, due to the screening effect, and that the formation of divacancy destroys the stable electron distribution around the single vacancy, resulting in a repulsion of two vacancies on 1NN sites, so that the 1NN divacancy is unstable. Second, we show that the cluster expansion converges rapidly for the binding energies of vacancy agglomerates in Al . The binding energy of 13 vacancies consisting of a central vacancy and its 12 nearest neighbors, is reproduced within the error of 0.002eV per vacancy, if many-body interaction energies up to the four-body terms are taken into account in the cluster expansion, being compared with the average error (>0.1eV) of the glue models which are very often used to provide interatomic potentials for computer simulations. For the cluster expansion of the binding energies of impurities, we get the same convergence as that obtained for vacancies. Thus, the present cluster-expansion approach for the binding energies of agglomerates of vacancies and impurities in Al may provide accurate data to construct the interaction-parameter model for computer simulations which are strongly requested to study the dynamical process in the initial stage of the formation of the so-called Guinier-Preston zones of low-concentrated Al -based alloys such as Al1-cXc ( X=Cu , Zn ; c<0.05 ).

Impedance spectroscopy of reduced monoclinic zirconia.

PubMed

Eder, Dominik; Kramer, Reinhard

2006-10-14

Zirconia doped with low-valent cations (e.g. Y3+ or Ca2+) exhibits an exceptionally high ionic conductivity, making them ideal candidates for various electrochemical applications including solid oxide fuel cells (SOFC) and oxygen sensors. It is nevertheless important to study the undoped, monoclinic ZrO2 as a model system to construct a comprehensive picture of the electrical behaviour. In pure zirconia a residual number of anion vacancies remains because of contaminants in the material as well as the thermodynamic disorder equilibrium, but electronic conduction may also contribute to the observed conductivity. Reduction of zirconia in hydrogen leads to the adsorption of hydrogen and to the formation of oxygen vacancies, with their concentration affected by various parameters (e.g. reduction temperature and time, surface area, and water vapour pressure). However, there is still little known about the reactivities of defect species and their effect on the ionic and electronic conduction. Thus, we applied electrochemical impedance spectroscopy to investigate the electric performance of pure monoclinic zirconia with different surface areas in both oxidizing and reducing atmospheres. A novel equivalent circuit model including parallel ionic and electronic conduction has previously been developed for titania and is used herein to decouple the conduction processes. The concentration of defects and their formation energies were measured using volumetric oxygen titration and temperature programmed oxidation/desorption.

Radiation tolerance of nanocrystalline ceramics: insights from Yttria Stabilized Zirconia.

PubMed

Dey, Sanchita; Drazin, John W; Wang, Yongqiang; Valdez, James A; Holesinger, Terry G; Uberuaga, Blas P; Castro, Ricardo H R

2015-01-13

Materials for applications in hostile environments, such as nuclear reactors or radioactive waste immobilization, require extremely high resistance to radiation damage, such as resistance to amorphization or volume swelling. Nanocrystalline materials have been reported to present exceptionally high radiation-tolerance to amorphization. In principle, grain boundaries that are prevalent in nanomaterials could act as sinks for point-defects, enhancing defect recombination. In this paper we present evidence for this mechanism in nanograined Yttria Stabilized Zirconia (YSZ), associated with the observation that the concentration of defects after irradiation using heavy ions (Kr(+), 400 keV) is inversely proportional to the grain size. HAADF images suggest the short migration distances in nanograined YSZ allow radiation induced interstitials to reach the grain boundaries on the irradiation time scale, leaving behind only vacancy clusters distributed within the grain. Because of the relatively low temperature of the irradiations and the fact that interstitials diffuse thermally more slowly than vacancies, this result indicates that the interstitials must reach the boundaries directly in the collision cascade, consistent with previous simulation results. Concomitant radiation-induced grain growth was observed which, as a consequence of the non-uniform implantation, caused cracking of the nano-samples induced by local stresses at the irradiated/non-irradiated interfaces.

Radiation Tolerance of Nanocrystalline Ceramics: Insights from Yttria Stabilized Zirconia

PubMed Central

Dey, Sanchita; Drazin, John W.; Wang, Yongqiang; Valdez, James A.; Holesinger, Terry G.; Uberuaga, Blas P.; Castro, Ricardo H. R.

2015-01-01

Materials for applications in hostile environments, such as nuclear reactors or radioactive waste immobilization, require extremely high resistance to radiation damage, such as resistance to amorphization or volume swelling. Nanocrystalline materials have been reported to present exceptionally high radiation-tolerance to amorphization. In principle, grain boundaries that are prevalent in nanomaterials could act as sinks for point-defects, enhancing defect recombination. In this paper we present evidence for this mechanism in nanograined Yttria Stabilized Zirconia (YSZ), associated with the observation that the concentration of defects after irradiation using heavy ions (Kr+, 400 keV) is inversely proportional to the grain size. HAADF images suggest the short migration distances in nanograined YSZ allow radiation induced interstitials to reach the grain boundaries on the irradiation time scale, leaving behind only vacancy clusters distributed within the grain. Because of the relatively low temperature of the irradiations and the fact that interstitials diffuse thermally more slowly than vacancies, this result indicates that the interstitials must reach the boundaries directly in the collision cascade, consistent with previous simulation results. Concomitant radiation-induced grain growth was observed which, as a consequence of the non-uniform implantation, caused cracking of the nano-samples induced by local stresses at the irradiated/non-irradiated interfaces. PMID:25582769

Hydrogenated MoS2 QD-TiO2 heterojunction mediated efficient solar hydrogen production.

PubMed

Saha, Arka; Sinhamahapatra, Apurba; Kang, Tong-Hyun; Ghosh, Subhash C; Yu, Jong-Sung; Panda, Asit B

2017-11-09

Herein, we report the development of a hydrogenated MoS 2 QD-TiO 2 (HMT) heterojunction as an efficient photocatalytic system via a one-pot hydrothermal reaction followed by hydrogenation. This synthetic strategy facilitates the formation of MoS 2 QDs with an enhanced band gap and a proper heterojunction between them and TiO 2 , which accelerates charge transfer process. Hydrogenation leads to oxygen vacancies in TiO 2 , enhancing the visible light absorption capacity through narrowing its band gap, and sulfur vacancies in MoS 2 , which enhance the active sites for hydrogen adsorption. Due to the band gap reduction of hydrogenated TiO 2 and the band gap enhancement of the MoS 2 QDs, the energy states are rearranged to create a reverse movement of electrons and holes facilitated the charge transfer process which enhance life-time of photo-generated charges. The photocatalyst showed stable, efficient and exceptionally high noble metal free sunlight-induced hydrogen production with a maximum rate of 3.1 mmol g -1 h -1 . The developed synthetic strategy also provides flexibility towards the shape of the MoS 2 , e.g. QDs/single or few layers, on TiO 2 and offers the opportunity to design novel visible light active photocatalysts for different applications.

Careers and Emerging Opportunities in Visual Communication in Medicine: Medical photography in Norway.

PubMed

Kjersem, Bård

2015-06-01

The community of medical photographers in Norway is relatively small. Except for one they are all employed with titles such as research technicians, department engineers, senior consultants and skilled workers. At the present there is no formal education in medical photography. The most common educational attainment for photographers is the Journeyman's certificate. Until recently, the requirement for employment for photographers at Norwegian hospitals was the Journeyman's Certificate. However, the Institutt for Klinisk Medisin at University in Oslo recently advertised a vacancy for a departmental Engineer to run its photographic and video services. The post required that the candidates possess either a Bachelor's degree in a relevant subject. This is the first vacancy in medical photography in nine years. The Norwegian health services have been reformed in the direction of New Public Management (NPM). To utilise the resources effectively, tasks that normally would be performed by one health profession are shifted to another with a different or lower education and training. There are reasons to believe that the shift of medical photography from professional photographers to other health personnel without specialist training or qualifications is an attempt to utilise resources more effectively. During the next two years a mixed methods research will be carried out to explore the current situation for medical photography in Norway.

Radiation tolerance of nanocrystalline ceramics: Insights from yttria stabilized zirconia

DOE PAGES

Dey, Sanchita; Drazin, John W.; Wang, Yongqiang; ...

2015-01-13

Materials for applications in hostile environments, such as nuclear reactors or radioactive waste immobilization, require extremely high resistance to radiation damage, such as resistance to amorphization or volume swelling. Nanocrystalline materials have been reported to present exceptionally high radiation-tolerance to amorphization. In principle, grain boundaries that are prevalent in nanomaterials could act as sinks for point-defects, enhancing defect recombination. In this paper we present evidence for this mechanism in nanograined Yttria Stabilized Zirconia (YSZ), associated with the observation that the concentration of defects after irradiation using heavy ions (Kr⁺, 400 keV) is inversely proportional to the grain size. HAADF imagesmore » suggest the short migration distances in nanograined YSZ allow radiation induced interstitials to reach the grain boundaries on the irradiation time scale, leaving behind only vacancy clusters distributed within the grain. Because of the relatively low temperature of the irradiations and the fact that interstitials diffuse thermally more slowly than vacancies, this result indicates that the interstitials must reach the boundaries directly in the collision cascade, consistent with previous simulation results. Concomitant radiation-induced grain growth was observed which, as a consequence of the non-uniform implantation, caused cracking of the nano-samples induced by local stresses at the irradiated/non-irradiated interfaces.« less

Hydrogen Incorporation into Olivine at 9-15 GPa: Implication for Water Dynamics near the 410-km Seismic Discontinuity

NASA Astrophysics Data System (ADS)

Litasov, K.; Ohtani, E.; Kagi, H.; Shatskiy, A.; Ghosh, S.; Lakshtanov, D.; Bass, J.; Matveev, S.

2006-12-01

The hydrogen solubility and hydrogen incorporation mechanism into (Mg,Fe)2SiO4 olivine have been studied at pressures of 9-15 GPa and temperatures of 1100-2000°C. Samples were synthesized using a multianvil apparatus from Fo90 + 4-15 wt.% H2O mixture without controlling oxygen fugacity. Also, pure forsterite crystals were synthesized in KHCO3-Mg(OH)2 flux. Samples were studied by Fourier Transform Infrared spectroscopy (FTIR) and H (H2O) contents were calculated from IR spectra using the calibration by Bell et al. (2003). The hydrogen solubility increases with pressure, but the temperature dependence is complex. The hydrogen solubility increases from 1100-1400°C and then decreases at 1400-2000°C. Maximum hydrogen solubility, equivalent to 1.15 wt.% H2O, was determined in olivine at 13.5 GPa and 1400°C. At temperatures of 1800-2000°C the H2O contents of olivine are very low (280-590 ppm). Hydrogen solubility in Fo90 is consistent with that in pure forsterite studied by Lemaire et al. (2004) and Smyth et al. (2006) indicating minor influence of Fe on hydrogen incorporation. The IR spectra of olivines are composed of several OH absorption bands at 3300-3613 cm-1. IR spectra with the E-field vector parallel to the a-axis show the strongest absorbance, dominated by peaks at 3613 and 3579 cm-1. Although structural calculations are consistent with hydrogen incorporation into octahedral vacancies in olivine (e.g. Smyth et al., 2006; Kudoh et al., 2006) we strongly suggest that majority of observed peaks (at 3533, 3548, 3566, 3579, and 3613 cm-1) are due to hydrogen associated with Si- vacancies. This is consistent with microprobe analyses of the samples, which show a clear deficit of Si in olivines at the highest H2O-contents. Minor bands at 3300-3400 cm-1 may be due to Fe3+ substitution and those at 3400-3500 cm-1 due to vacancies in Mg structural positions. The peak at 3598 cm-1 previously attributed to Mg-vacancies should be addressed to Si-vacancies. The strongest peaks corresponding to Mg vacancies (or OH interstitials) at 3160 and 3220 cm-1 are absent. These conclusions are consistent with molecular dynamic calculations (e.g. Brodholt and Refson, 2000) and IR observations of olivines synthesized under controlled SiO2 and MgO activities (Matveev et al., 2001; 2005; Lemaire et al., 2004; Berry et al., 2005). Significant hydrogen incorporation on Si-site vacancies in olivine is important for hydrogen diffusion models for olivine, which have been studied only for the case where hydrogen incorporation into Mg-Fe-vacancies dominates. A revision of structural refinements of hydrous olivine might be necessary. Discrimination of IR absorption bands between Si- and Mg-vacancies in the olivine structure has an important implication for natural olivines in kimberlites, to determine the style of mantle metasomatism (e.g. silicate melt metasomatism, with high SiO2 activity, versus carbonatitic, with high activity of MgO), relation to their depth of origin, oxidation state, and geodynamic settings.

Annihilating vacancies via dynamic reflection and emission of interstitials in nano-crystal tungsten

NASA Astrophysics Data System (ADS)

Li, Xiangyan; Duan, Guohua; Xu, Yichun; Zhang, Yange; Liu, Wei; Liu, C. S.; Liang, Yunfeng; Chen, Jun-Ling; Luo, G.-N.

2017-11-01

Radiation damage not only seriously degrades the mechanical properties of tungsten (W) but also enhances hydrogen retention in the material. Introducing a large amount of defect sinks, e.g. grain boundaries (GBs) is an effective method for improving radiation-resistance of W. However, the mechanism by which the vacancies are dynamically annihilated at long timescale in nano-crystal W is still not clear. The dynamic picture for eliminating vacancies with single interstitials and small interstitial-clusters has been investigated by combining molecular dynamics, molecular statics and object Kinetic Monte Carlo methods. On one hand, the annihilation of bulk vacancies was enhanced due to the reflection of an interstitial-cluster of parallel ≤ft< 1 1 1 \\right> crowdions by the GB. The interstitial-cluster was observed to be reflected back into the grain interior when approaching a locally dense GB region. Near this region, the energy landscape for the interstitial was featured by a shoulder, different to the decreasing energy landscape of the interstitial near a locally loose region as indicative of the sink role of the GB. The bulk vacancy on the reflection path was annihilated. On the other hand, the dynamic interstitial emission efficiently anneals bulk vacancies. The single interstitial trapped at the GB firstly moved along the GB quickly and clustered to be the di-interstitial therein, reducing its mobility to a value comparable to that that for bulk vacancy diffusion. Then, the bulk vacancy was recombined via the coupled motion of the di-interstitial along the GB, the diffusion of the vacancy towards the GB and the accompanying interstitial emission. These results suggest that GBs play an efficient role in improving radiation-tolerance of nano-crystal W via reflecting highly-mobile interstitials and interstitial-clusters into the bulk and annihilating bulk vacancies, and via complex coupling of in-boundary interstitial diffusion, clustering of the interstitial and vacancy diffusion in the bulk.

Energy of charged states in the acetanilide crystal: trapping of charge-transfer states at vacancies as a possible mechanism for optical damage.

PubMed

Tsiaousis, D; Munn, R W

2004-04-15

Calculations for the acetanilide crystal yield the effective polarizability (16.6 A(3)), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy W(D) is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy E(C) to give the screened Coulomb energy E(scr); screening is nearly isotropic, with E(scr) approximately E(C)/2.7. For CT pairs W(D) reduces to a term deltaW(D) arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G(**) level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, deltaW(D) reaches -0.9 eV and modifies the sequence of CT energies markedly from that of E(scr), giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and W(D) near a vacancy are calculated; W(D) changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but deltaW(D) and E(C) do not change. A vacancy yields a positive change DeltaP that scatters a charge or CT pair, but the change DeltaW(D) can be negative and large enough to outweigh DeltaP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring trapping and recombination of CT pairs generated by subsequent photon absorption, leading to further lattice disruption. Revisions to previous calculations on trapping of CT pairs in anthracene are reported. (c) 2004 American Institute of Physics.

Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide

DOE PAGES

Goyal, Anuj; Phillpot, Simon R.; Subramanian, Gopinath; ...

2015-03-03

We present a detailed mechanism of, and the effect of homogeneous strains on, the migration of uranium vacancies in UO 2. Vacancy migration pathways and barriers are identified using density functional theory and the effect of uniform strain fields are accounted for using the dipole tensor approach. We report complex migration pathways and noncubic symmetry associated with the uranium vacancy in UO 2 and show that these complexities need to be carefully accounted for to predict the correct diffusion behavior of uranium vacancies. We show that under homogeneous strain fields, only the dipole tensor of the saddle with respect tomore » the minimum is required to correctly predict the change in the energy barrier between the strained and the unstrained case. Diffusivities are computed using kinetic Monte Carlo simulations for both neutral and fully charged state of uranium single and divacancies. We calculate the effect of strain on migration barriers in the temperature range 800–1800 K for both vacancy types. Homogeneous strains as small as 2% have a considerable effect on diffusivity of both single and divacancies of uranium, with the effect of strain being more pronounced for single vacancies than divacancies. In contrast, the response of a given defect to strain is less sensitive to changes in the charge state of the defect. Further, strain leads to anisotropies in the mobility of the vacancy and the degree of anisotropy is very sensitive to the nature of the applied strain field for strain of equal magnitude. Our results indicate that the influence of strain on vacancy diffusivity will be significantly greater when single vacancies dominate the defect structure, such as sintering, while the effects will be much less substantial under irradiation conditions where divacancies dominate.« less

Density functional theory study of defect energies and space charge distribution at a solid-oxide electrolyte surface

NASA Astrophysics Data System (ADS)

Han, Chu; Bongiorno, Angelo

2014-03-01

Yttrium-doped barium zirconate (BZY) is a proton conducting electrolyte forming a class of novel materials for new generation of solid oxide fuel cells, for hydrogen separation and purification, and for electrolysis of water. Here we use density functional theory calculations to compute the energy of protons and oxygen vacancies at the surface and in the bulk of lightly Y-doped BZY materials. We found that protons are energetically more stable at the surface termination than in the bulk of BZY by about 1 eV. In contrast, doubly-positively charged oxygen vacancies are found to form iso-energetic defects at both the terminal surface layer and in the bulk of BZY, while in the sub-surface region the defect energy raises by about 1 eV with respect to the value in the bulk. The energetic behavior of protons and oxygen vacancies in the near surface region of BZY is attributed to the competition of strain and electrostatic effects. Lattice model representations of BZY surfaces are then used in combination with Monte Carlo simulations to solve the Poisson-Boltzmann equation and investigate the implication of the results above on the structure of the space charge region at the surface of BZY materials.

First-principles study of Ga-vacancy induced magnetism in β-Ga2O3.

PubMed

Yang, Ya; Zhang, Jihua; Hu, Shunbo; Wu, Yabei; Zhang, Jincang; Ren, Wei; Cao, Shixun

2017-11-01

First principles calculations based on density functional theory were performed to study the electronic structure and magnetic properties of β-Ga 2 O 3 in the presence of cation vacancies. We investigated two kinds of Ga vacancies at different symmetry sites and the consequent structural distortion and defect states. We found that both the six-fold coordinated octahedral site and the four-fold coordinated tetrahedral site vacancies can lead to a spin polarized ground state. Furthermore, the calculation identified a relationship between the spin polarization and the charge states of the vacancies, which might be explained by a molecular orbital model consisting of uncompensated O 2- 2p dangling bonds. The calculations for the two vacancy systems also indicated a potential long-range ferromagnetic order which is beneficial for spintronics application.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Meng; Yi, Ming; Tian, Wei

Here, the complex interdigitated phases have greatly frustrated attempts to document the basic features of the superconductivity in the alkali metal intercalated iron chalcogenides. Here, using elastic neutron scattering, energy-dispersive x-ray spectroscopy, and resistivity measurements, we elucidate the relations of these phases in Rb xFe ySe 2-zS z. We find (i) the iron content is crucial in stabilizing the stripe antiferromagnetic (AF) phase with rhombic iron vacancy order (y ≈ 1.5), the block AF phase with root 5 x root 5 iron vacancy order (y ≈ 1.6), and the iron vacancy-free phase (y ≈ 2); and (ii) the iron vacancy-freemore » superconducting phase (z = 0) evolves into an iron vacancy-free metallic phase with sulfur substitution (z > 1.5) due to the progressive decrease of the electronic correlation strength. Both the stripe AF phase and the block AF phase are Mott insulators. The iron-rich compounds (y > 1.6) undergo a first order transition from an iron vacancy disordered phase at high temperatures into the √5 x √5 iron vacancy ordered phase and the iron vacancy-free phase below T s. Our data demonstrate that there are miscibility gaps between these three phases. The existence of the miscibility gaps in the iron content is a key to understanding the relationship between these complicated phases.« less

Sensitivity of thermal transport in thorium dioxide to defects

NASA Astrophysics Data System (ADS)

Park, Jungkyu; Farfán, Eduardo B.; Mitchell, Katherine; Resnick, Alex; Enriquez, Christian; Yee, Tien

2018-06-01

In this research, the reverse non-equilibrium molecular dynamics is employed to investigate the effect of vacancy and substitutional defects on the thermal transport in thorium dioxide (ThO2). Vacancy defects are shown to severely alter the thermal conductivity of ThO2. The thermal conductivity of ThO2 decreases significantly with increasing the defect concentration of oxygen vacancy; the thermal conductivity of ThO2 decreases by 20% when 0.1% oxygen vacancy defects are introduced in the 100 unit cells of ThO2. The effect of thorium vacancy defect on the thermal transport in ThO2 is even more detrimental; ThO2 with 0.1% thorium vacancy defect concentration exhibits a 38.2% reduction in its thermal conductivity and the thermal conductivity becomes only 8.2% of that of the pristine sample when the thorium vacancy defect concentration is increased to 5%. In addition, neutron activation of thorium produces uranium and this uranium substitutional defects in ThO2 are observed to affect the thermal transport in ThO2 marginally when compared to vacancy defects. This indicates that in the thorium fuel cycle, fissile products such as 233U is not likely to alter the thermal transport in ThO2 fuel.

Stability enhancement of Cu2S against Cu vacancy formation by Ag alloying

NASA Astrophysics Data System (ADS)

Barman, Sajib K.; Huda, Muhammad N.

2018-04-01

As a potential solar absorber material, Cu2S has proved its importance in the field of renewable energy. However, almost all the known minerals of Cu2S suffer from spontaneous Cu vacancy formation in the structure. The Cu vacancy formation causes the structure to possess very high p-type doping that leads the material to behave as a degenerate semiconductor. This vacancy formation tendency is a major obstacle for this material in this regard. A relatively new predicted phase of Cu2S which has an acanthite-like structure was found to be preferable than the well-known low chalcocite Cu2S. However, the Cu-vacancy formation tendency in this phase remained similar. We have found that alloying silver with this structure can help to reduce Cu vacancy formation tendency without altering its electronic property. The band gap of silver alloyed structure is higher than pristine acanthite Cu2S. In addition, Cu diffusion in the structure can be reduced with Ag doped in Cu sites. In this study, a systematic approach is presented within the density functional theory framework to study Cu vacancy formation tendency and diffusion in silver alloyed acanthite Cu2S, and proposed a possible route to stabilize Cu2S against Cu vacancy formations by alloying it with Ag.

On the interplay of point defects and Cd in non-polar ZnCdO films

NASA Astrophysics Data System (ADS)

Zubiaga, A.; Reurings, F.; Tuomisto, F.; Plazaola, F.; García, J. A.; Kuznetsov, A. Yu.; Egger, W.; Zúñiga-Pérez, J.; Muñoz-Sanjosé, V.

2013-01-01

Non-polar ZnCdO films, grown over m- and r-sapphire with a Cd concentration ranging between 0.8% and 5%, have been studied by means of slow positron annihilation spectroscopy (PAS) combined with chemical depth profiling by secondary ion mass spectroscopy and Rutherford back-scattering. Vacancy clusters and Zn vacancies with concentrations up to 1017 cm-3 and 1018 cm-3, respectively, have been measured inside the films. Secondary ion mass spectroscopy results show that most Cd stays inside the ZnCdO film but the diffused atoms can penetrate up to 1.3 μm inside the ZnO buffer. PAS results give an insight to the structure of the meta-stable ZnCdO above the thermodynamical solubility limit of 2%. A correlation between the concentration of vacancy clusters and Cd has been measured. The concentration of Zn vacancies is one order of magnitude larger than in as-grown non-polar ZnO films and the vacancy cluster are, at least partly, created by the aggregation of smaller Zn vacancy related defects. The Zn vacancy related defects and the vacancy clusters accumulate around the Cd atoms as a way to release the strain induced by the substitutional CdZn in the ZnO crystal.

Stability enhancement of Cu2S against Cu vacancy formation by Ag alloying.

PubMed

Barman, Sajib K; Huda, Muhammad N

2018-04-25

As a potential solar absorber material, Cu 2 S has proved its importance in the field of renewable energy. However, almost all the known minerals of Cu 2 S suffer from spontaneous Cu vacancy formation in the structure. The Cu vacancy formation causes the structure to possess very high p-type doping that leads the material to behave as a degenerate semiconductor. This vacancy formation tendency is a major obstacle for this material in this regard. A relatively new predicted phase of Cu 2 S which has an acanthite-like structure was found to be preferable than the well-known low chalcocite Cu 2 S. However, the Cu-vacancy formation tendency in this phase remained similar. We have found that alloying silver with this structure can help to reduce Cu vacancy formation tendency without altering its electronic property. The band gap of silver alloyed structure is higher than pristine acanthite Cu 2 S. In addition, Cu diffusion in the structure can be reduced with Ag doped in Cu sites. In this study, a systematic approach is presented within the density functional theory framework to study Cu vacancy formation tendency and diffusion in silver alloyed acanthite Cu 2 S, and proposed a possible route to stabilize Cu 2 S against Cu vacancy formations by alloying it with Ag.

Counting vacancies and nitrogen-vacancy centers in detonation nanodiamond† †Electronic supplementary information (ESI) available: (1) DND synthesis; (2) HRTEM and EELS characterization methods; (3) EELS simulation method; (4) supporting figures of EELS simulations; (5) soft-X-ray K-edge spectra of the DND; and (6) ab initio N-V center modeling method. See DOI: 10.1039/C6NR01888B Click here for additional data file.

PubMed Central

Barnard, Amanda S.; Dwyer, Christian; Boothroyd, Chris B.; Hocking, Rosalie K.; Ōsawa, Eiji

2016-01-01

Detonation nanodiamond particles (DND) contain highly-stable nitrogen-vacancy (N-V) centers, making it important for quantum-optical and biotechnology applications. However, due to the small particle size, the N-V concentrations are believed to be intrinsically very low, spawning efforts to understand the formation of N-V centers and vacancies, and increase their concentration. Here we show that vacancies in DND can be detected and quantified using simulation-aided electron energy loss spectroscopy. Despite the small particle size, we find that vacancies exist at concentrations of about 1 at%. Based on this experimental finding, we use ab initio calculations to predict that about one fifth of vacancies in DND form N-V centers. The ability to directly detect and quantify vacancies in DND, and predict the corresponding N-V formation probability, has a significant impact to those emerging technologies where higher concentrations and better dispersion of N-V centres are critically required. PMID:27147128

Zinc oxide nanowire gamma ray detector with high spatiotemporal resolution

NASA Astrophysics Data System (ADS)

Mayo, Daniel C.; Nolen, J. Ryan; Cook, Andrew; Mu, Richard R.; Haglund, Richard F.

2016-03-01

Conventional scintillation detectors are typically single crystals of heavy-metal oxides or halides doped with rare-earth ions that record the recombination of electron-hole pairs by photon emission in the visible to ultraviolet. However, the light yields are typically low enough to require photomultiplier detection with the attendant instrumental complications. Here we report initial studies of gamma ray detection by zinc oxide (ZnO) nanowires, grown by vapor-solid deposition. The nanowires grow along the c-axis in a wurtzite structure; they are typically 80 nm in diameter and have lengths of 1- 2 μm. The nanowires are single crystals of high quality, with a photoluminescence (PL) yield from band-edge exciton emission in the ultraviolet that is typically one hundred times larger than the PL yield from defect centers in the visible. Nanowire ensembles were irradiated by 662 keV gamma rays from a Cs-137 source for periods of up to ten hours; gamma rays in this energy range interact by Compton scattering, which in ZnO creates F+ centers that relax to form singly-charged positive oxygen vacancies. Following irradiation, we fit the PL spectra of the visible emission with a sum of Gaussians at the energies of the known defects. We find highly efficient PL from the irradiated area, with a figure of merit approaching 106 photons/s/MeV of deposited energy. Over a period of days, the singly charged O+ vacancies relax to the more stable doubly charged O++ vacancies. However, the overall defect PL returns to pre-irradiation values after about a week, as the vacancies diffuse to the surface of these very thin nanowires, indicating that a self-healing process restores the nanowires to their original state.

Phonon-assisted changes in charge states of deep level defects in germanium

NASA Astrophysics Data System (ADS)

Markevich, A. V.; Litvinov, V. V.; Emtsev, V. V.; Markevich, V. P.; Peaker, A. R.

2006-04-01

Electronic processes associated with changes in the charge states of the vacancy-oxygen center (VO or A center) and vacancy-group-V-impurity atom (P, As, Sb or Bi) pairs (E centers) in irradiated germanium crystals have been studied using deep level transient spectroscopy (DLTS), high-resolution Laplace DLTS and Hall effect measurements. It is found that the electron emission and capture processes related to transitions between the doubly and the singly negatively charged states of the A center and the E centers in Ge are phonon-assisted, i.e., they are accompanied by significant vibrations and re-arrangements of atoms in the vicinity of the defects. Manifestations of the phonon involvements are: (i) temperature-dependent electron capture cross-sections which are well described in the frame of the multi-phonon-assisted capture model; (ii) large changes in entropy related to the ionization of the defects and, associated with these, temperature-dependent positions of energy levels; and (iii) electron emission via phonon-assisted tunneling upon the application of electric field. These effects have been considered in detail for the vacancy-oxygen and the vacancy-donor complexes. On the basis of a combined analysis of the electronic processes a configuration-coordinate diagram of the acceptor states of the A and E centers is plotted. It is found that changes in the entropy of ionization and the energy for electron emission for these traps follow the empirical Meyer-Neldel rule. A model based on multi-phonon-assisted carrier emission from defects is adapted for the explanation of the origin of this rule for the case of electronic processes in Ge.

Method for large-scale fabrication of atomic-scale structures on material surfaces using surface vacancies

DOEpatents

Lim, Chong Wee; Ohmori, Kenji; Petrov, Ivan Georgiev; Greene, Joseph E.

2004-07-13

A method for forming atomic-scale structures on a surface of a substrate on a large-scale includes creating a predetermined amount of surface vacancies on the surface of the substrate by removing an amount of atoms on the surface of the material corresponding to the predetermined amount of the surface vacancies. Once the surface vacancies have been created, atoms of a desired structure material are deposited on the surface of the substrate to enable the surface vacancies and the atoms of the structure material to interact. The interaction causes the atoms of the structure material to form the atomic-scale structures.

An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB6

NASA Astrophysics Data System (ADS)

Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam; McQueen, Tyrel M.; Rosa, Priscila F. S.; Fisk, Zachary; Drichko, Natalia

2018-05-01

A necessary element for the predicted topological state in Kondo insulator SmB6 is the hybridization gap which opens in this compound at low temperatures. In this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. At the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity is enhanced.

Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations

DOE PAGES

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

2017-10-17

Using first-principles calculations based on density-functional theory, the energetics of different vacancy-type defects, including voids, stacking fault tetrahedra (SFT) and vacancy loops, in Ni are investigated. It is found that voids are more stable than SFT at 0 K, which is also the case after taking into account the volumetric strains. By carrying out ab initio molecular dynamics simulations at temperatures up to 1000 K, direct transformations from vacancy loops and voids into SFT are observed. Our results suggest the importance of temperature effects in determining thermodynamic stability of vacancy clusters in face-centered cubic metals.

Gallium vacancies and the growth stoichiometry of GaN studied by positron annihilation spectroscopy

NASA Astrophysics Data System (ADS)

Saarinen, K.; Seppälä, P.; Oila, J.; Hautojärvi, P.; Corbel, C.; Briot, O.; Aulombard, R. L.

1998-11-01

We have applied positron spectroscopy to study the formation of vacancy defects in undoped n-type metal organic chemical vapor deposition grown GaN, where the stoichiometry was varied. Ga vacancies are found in all samples. Their concentration increases from 1016 to 1019cm-3 when the V/III molar ratio increases from 1000 to 10 000. In nitrogen rich conditions Ga lattice sites are thus left empty and Ga vacancies are abundantly formed. The creation of Ga vacancies is accompanied by the decrease of free electron concentration from 1020 to 1016cm-3, demonstrating their role as compensating centers.

Vacancy-type defects induced by grinding of Si wafers studied by monoenergetic positron beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uedono, Akira; Yoshihara, Nakaaki; Mizushima, Yoriko

2014-10-07

Vacancy-type defects introduced by the grinding of Czochralski-grown Si wafers were studied using monoenergetic positron beams. Measurements of Doppler broadening spectra of the annihilation radiation and the lifetime spectra of positrons showed that vacancy-type defects were introduced in the surface region (<98 nm), and the major defect species were identified as (i) relatively small vacancies incorporated in dislocations and (ii) large vacancy clusters. Annealing experiments showed that the defect concentration decreased with increasing annealing temperature in the range between 100 and 500°C. After 600–700°C annealing, the defect-rich region expanded up to about 170 nm, which was attributed to rearrangements ofmore » dislocation networks, and a resultant emission of point defects toward the inside of the sample. Above 800°C, the stability limit of those vacancies was reached and they started to disappear. After the vacancies were annealed out (900°C), oxygen-related defects were the major point defects and they were located at <25 nm.« less

Vacancies and holes in bulk and at 180° domain walls in lead titanate

NASA Astrophysics Data System (ADS)

Paillard, Charles; Geneste, Grégory; Bellaiche, Laurent; Dkhil, Brahim

2017-12-01

Domain walls (DWs) in ferroic materials exhibit a plethora of unexpected properties that are different from the adjacent ferroic domains. Still, the intrinsic/extrinsic origin of these properties remains an open question. Here, density functional theory calculations are used to investigate the interaction between vacancies and 180° DWs in the prototypical ferroelectric PbTiO3, with a special emphasis on cationic vacancies and released holes. All vacancies are more easily formed within the DW than in the domains. This is interpreted, using a phenomenological model, as the partial compensation of an extra-tensile stress when the defect is created inside the DW. Oxygen vacancies are found to be always fully ionized, independently of the thermodynamic conditions, while cationic vacancies can be either neutral or partially ionized (oxygen-rich conditions), or fully ionized (oxygen-poor conditions). Therefore, in oxidizing conditions, holes are induced by neutral and partially ionized Pb vacancies. In the bulk PbTiO3, these holes are more stable as delocalized rather than small polarons, but at DWs, the two forms are found to be possible.

Vacancy defects and defect clusters in alkali metal ion-doped MgO nanocrystallites studied by positron annihilation and photoluminescence spectroscopy

NASA Astrophysics Data System (ADS)

Sellaiyan, S.; Uedono, A.; Sivaji, K.; Janet Priscilla, S.; Sivasankari, J.; Selvalakshmi, T.

2016-10-01

Pure and alkali metal ion (Li, Na, and K)-doped MgO nanocrystallites synthesized by solution combustion technique have been studied by positron lifetime and Doppler broadening spectroscopy methods. Positron lifetime analysis exhibits four characteristic lifetime components for all the samples. Doping reduces the Mg vacancy after annealing to 800 °C. It was observed that Li ion migrates to the vacancy site to recover Mg vacancy-type defects, reducing cluster vacancies and micropores. For Na- and K-doped MgO, the aforementioned defects are reduced and immobile at 800 °C. Coincidence Doppler broadening studies show the positron trapping sites as vacancy clusters. The decrease in the S parameter is due to the particle growth and reduction in the defect concentration at 800 °C. Photoluminescence study shows an emission peak at 445 nm and 498 nm, associated with F2 2+ and recombination of higher-order vacancy complexes. Further, annealing process is likely to dissociate F2 2+ to F+ and this F+ is converted into F centers at 416 nm.

Understanding the presence of vacancy clusters in ZnO from a kinetic perspective

NASA Astrophysics Data System (ADS)

Bang, Junhyeok; Kim, Youg-Sung; Park, C. H.; Gao, F.; Zhang, S. B.

2014-06-01

Vacancy clusters have been observed in ZnO by positron-annihilation spectroscopy (PAS), but detailed mechanisms are unclear. This is because the clustering happens in non-equilibrium conditions, for which theoretical method has not been well established. Combining first-principles calculation and kinetic Monte Carlo simulation, we determine the roles of non-equilibrium kinetics on the vacancies clustering. We find that clustering starts with the formation of Zn and O vacancy pairs (VZn - Vo), which further grow by attracting additional mono-vacancies. At this stage, vacancy diffusivity becomes crucial: due to the larger diffusivity of VZn compared to VO, more VZn-abundant clusters are formed than VO-abundant clusters. The large dissociation energy barriers, e.g., over 2.5 eV for (VZn - Vo), suggest that, once formed, it is difficult for the clusters to dissociate. By promoting mono-vacancy diffusion, thermal annealing will increase the size of the clusters. As the PAS is insensitive to VO donor defects, our results suggest an interpretation of the experimental data that could not have been made without the in-depth calculations.

Inhomogeneous Oxygen Vacancy Distribution in Semiconductor Gas Sensors: Formation, Migration and Determination on Gas Sensing Characteristics

PubMed Central

Liu, Jianqiao; Gao, Yinglin; Wu, Xu; Jin, Guohua; Zhai, Zhaoxia; Liu, Huan

2017-01-01

The density of oxygen vacancies in semiconductor gas sensors was often assumed to be identical throughout the grain in the numerical discussion of the gas-sensing mechanism of the devices. In contrast, the actual devices had grains with inhomogeneous distribution of oxygen vacancy under non-ideal conditions. This conflict between reality and discussion drove us to study the formation and migration of the oxygen defects in semiconductor grains. A model of the gradient-distributed oxygen vacancy was proposed based on the effects of cooling rate and re-annealing on semiconductive thin films. The model established the diffusion equations of oxygen vacancy according to the defect kinetics of diffusion and exclusion. We described that the steady-state and transient-state oxygen vacancy distributions, which were used to calculate the gas-sensing characteristics of the sensor resistance and response to reducing gases under two different conditions. The gradient-distributed oxygen vacancy model had the applications in simulating the sensor performances, such as the power law, the grain size effect and the effect of depletion layer width. PMID:28796167

Inhomogeneous Oxygen Vacancy Distribution in Semiconductor Gas Sensors: Formation, Migration and Determination on Gas Sensing Characteristics.

PubMed

Liu, Jianqiao; Gao, Yinglin; Wu, Xu; Jin, Guohua; Zhai, Zhaoxia; Liu, Huan

2017-08-10

The density of oxygen vacancies in semiconductor gas sensors was often assumed to be identical throughout the grain in the numerical discussion of the gas-sensing mechanism of the devices. In contrast, the actual devices had grains with inhomogeneous distribution of oxygen vacancy under non-ideal conditions. This conflict between reality and discussion drove us to study the formation and migration of the oxygen defects in semiconductor grains. A model of the gradient-distributed oxygen vacancy was proposed based on the effects of cooling rate and re-annealing on semiconductive thin films. The model established the diffusion equations of oxygen vacancy according to the defect kinetics of diffusion and exclusion. We described that the steady-state and transient-state oxygen vacancy distributions, which were used to calculate the gas-sensing characteristics of the sensor resistance and response to reducing gases under two different conditions. The gradient-distributed oxygen vacancy model had the applications in simulating the sensor performances, such as the power law, the grain size effect and the effect of depletion layer width.

24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

Code of Federal Regulations, 2010 CFR

2010-04-01

... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during rent-up...

24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

Code of Federal Regulations, 2012 CFR

2012-04-01

... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during rent-up...

24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

Code of Federal Regulations, 2013 CFR

2013-04-01

... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during rent-up...

24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

Code of Federal Regulations, 2014 CFR

2014-04-01

... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during rent-up...

24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

Code of Federal Regulations, 2011 CFR

2011-04-01

... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during rent-up...

Correlation among oxygen vacancies in bismuth titanate ferroelectric ceramics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li Wei; Chen Kai; Yao Yangyang

2004-11-15

Pure Bi{sub 4}Ti{sub 3}O{sub 12} ceramics were prepared using the conventional solid-state reaction method and their dielectric properties were investigated. A dielectric loss peak with the relaxation-type characteristic was observed at about 370 K at 100 Hz frequency. This peak was confirmed to be associated with the migration of oxygen vacancies inside ceramics. The Cole-Cole fitting to this peak reveals a strong correlation among oxygen vacancies and this strong correlation is considered to commonly exist among oxygen vacancies in ferroelectrics. Therefore, the migration of oxygen vacancies in ferroelectric materials would demonstrate a collective behavior instead of an individual one duemore » to this strong correlation. Furthermore, this correlation is in proportion to the concentration and in inverse proportion to the activation energy of oxygen vacancies. These results could be helpful to the understanding of the fatigue mechanisms in ferroelectric materials.« less

Identification of vacancy defect complexes in transparent semiconducting oxides ZnO, In2O3 and SnO2.

PubMed

Makkonen, Ilja; Korhonen, Esa; Prozheeva, Vera; Tuomisto, Filip

2016-06-08

Positron annihilation spectroscopy, when combined with supporting high-quality modeling of positron states and annihilation in matter, is a powerful tool for detailed defect identification of vacancy-type defects in semiconductors and oxides. Here we demonstrate that the Doppler broadening of the positron annihilation radiation is a very sensitive means for observing the oxygen environment around cation vacancies, the main open-volume defects trapping positrons in measurements made for transparent semiconducting oxides. Changes in the positron annihilation signal due to external manipulation such as irradiation and annealing can be correlated with the associated changes in the sizes of the detected vacancy clusters. Our examples for ZnO, In2O3 and SnO2 demonstrate that oxygen vacancies in oxides can be detected directly using positron annihilation spectroscopy when they are complexed with cation vacancies.

Identification of vacancy defect complexes in transparent semiconducting oxides ZnO, In2O3 and SnO2

NASA Astrophysics Data System (ADS)

Makkonen, Ilja; Korhonen, Esa; Prozheeva, Vera; Tuomisto, Filip

2016-06-01

Positron annihilation spectroscopy, when combined with supporting high-quality modeling of positron states and annihilation in matter, is a powerful tool for detailed defect identification of vacancy-type defects in semiconductors and oxides. Here we demonstrate that the Doppler broadening of the positron annihilation radiation is a very sensitive means for observing the oxygen environment around cation vacancies, the main open-volume defects trapping positrons in measurements made for transparent semiconducting oxides. Changes in the positron annihilation signal due to external manipulation such as irradiation and annealing can be correlated with the associated changes in the sizes of the detected vacancy clusters. Our examples for ZnO, In2O3 and SnO2 demonstrate that oxygen vacancies in oxides can be detected directly using positron annihilation spectroscopy when they are complexed with cation vacancies.

Off-stoichiometric defect clustering in irradiated oxides

NASA Astrophysics Data System (ADS)

Khalil, Sarah; Allen, Todd; EL-Azab, Anter

2017-04-01

A cluster dynamics model describing the formation of vacancy and interstitial clusters in irradiated oxides has been developed. The model, which tracks the composition of the oxide matrix and the defect clusters, was applied to the early stage formation of voids and dislocation loops in UO2, and the effects of irradiation temperature and dose rate on the evolution of their densities and composition was investigated. The results show that Frenkel defects dominate the nucleation process in irradiated UO2. The results also show that oxygen vacancies drive vacancy clustering while the migration energy of uranium vacancies is a rate-limiting factor for the nucleation and growth of voids. In a stoichiometric UO2 under irradiation, off-stoichiometric vacancy clusters exist with a higher concentration of hyper-stoichiometric clusters. Similarly, off-stoichiometric interstitial clusters form with a higher concentration of hyper-stoichiometric clusters. The UO2 matrix was found to be hyper-stoichiometric due to the accumulation of uranium vacancies.

Multi-level modeling of total ionizing dose in a-silicon dioxide: First principles to circuits

NASA Astrophysics Data System (ADS)

Nicklaw, Christopher J.

Oxygen vacancies have long been known to be the dominant intrinsic defect in amorphous SiO2. They exist, in concentrations dependent on processing conditions, as neutral defects in thermal oxides without usually causing any significant deleterious effects, with some spatial and energy distribution. During irradiation they can capture holes and become positively charged E '-centers, contributing to device degradation. Over the years, a considerable database has been amassed on the dynamics of E' -centers in bulk SiO2 films, and near the interface under different irradiation and annealing conditions. Theoretical calculations so far have revealed the basic properties of prototype oxygen vacancies, primarily as they behave in either a crystalline quartz environment, or in small clusters that serve as a substitute for a real amorphous structure. To date at least three categories of E'-centers, existing at or above room temperature, have been observed in SiO2. The unifying feature is an unpaired electron on a threefold coordinated silicon atom, having the form O3 ≡ Si·. Feigl et al. identified the E'1 -center in crystalline quartz as a trapped hole on an oxygen vacancy, which causes an asymmetrical relaxation, resulting in a paramagnetic center. The unpaired electron in the E'1 -center is localized on the three-fold coordinated Si atoms, while the hole is localized on the other Si atom. Results from an ab initio statistical simulation examination of the behaviors of oxygen vacancies, within amorphous structures, identify a new form of the E'-center, the E'g5 and help in the understanding of the underlying physical mechanisms involved in switched-bias annealing, and electron paramagnetic resonance (EPR) studies. The results also suggest a common border trap, induced by trapped holes in SiO2, is a hole trapped at an oxygen vacancy defect, which can be compensated by an electron, as originally proposed by Lelis and co-workers at Harry Diamond Laboratories. This dissertation provides new insights into the basic mechanisms of a-SiO2 defects, and provides a link between basic mechanisms and Electronic Design Automation (EDA) tools, providing an enhanced design flow for radiation-resistant electronics.

Electrical properties of AC{sub 3}B{sub 4}O{sub 12}-type perovskite ceramics with different cation vacancies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Guizhong; Chen, Zhi; Sun, Xiaojun

2015-05-15

Highlights: • AC{sub 3}B{sub 4}O{sub 12} perovskite with different concentration cation vacancies were prepared. • Cell parameter decreases with the increase of concentration of cation vacancies. • PTCO and CTO remain high dielectric permittivity but depress loss greatly. • Dielectric loss associates with cation vacancies and motion of oxygen vacancies. - Abstract: AC{sub 3}B{sub 4}O{sub 12}-type perovskite CaCu{sub 3}Ti{sub 4}O{sub 12} (CCTO), □{sub 0.34}Pr{sub 0.67}Cu{sub 3}Ti{sub 4}O{sub 12} (PCTO), □{sub 1}Cu{sub 3}Ta{sub 2}Ti{sub 2}O{sub 12} (CTTO), □{sub 2}Cu{sub 2}Ta{sub 4}O{sub 12} (CTO) ceramics with different concentration cation vacancies were prepared through traditional solid state reaction method. X-ray diffraction analysis indicatedmore » that CCTO and PCTO are perovskite cubic with space group Im-3 (no. 204) while CTTO and CTO are Pm-3 (no. 200). Cell parameter of the samples dramatically increases with the increase of cation vacancies. Dielectric permittivity of them maintains very high value of ∼10{sup 4} from room temperature to 550 K but the dielectric loss is depressed with the increase of cation vacancies in the same space group. The dielectric properties and conductivity behavior were described by the Debye relaxation and the universal dielectric response, respectively. The effect mechanism of cation vacancy and crystal structure on carrier transposition were discussed.« less

Engineering Colleges Report 10% of Faculty Positions Vacant in Fall 1980. Science Resources Studies Highlights.

ERIC Educational Resources Information Center

National Science Foundation, Washington, DC. Div. of Science Resources Studies.

The results of a National Science Foundation survey of 181 engineering colleges are summarized in this report which focuses on the extent of and reasons for faculty vacancies and effects of staffing problems. Major findings indicate that: (1) most deans of engineering colleges believe that difficulties in filling faculty slots have impaired the…

Formation kinetics and mechanism of metastable vacancy-dioxygen complex in neutron irradiated Czochralski silicon

NASA Astrophysics Data System (ADS)

Dong, Peng; Wang, Rong; Yu, Xuegong; Chen, Lin; Ma, Xiangyang; Yang, Deren

2017-07-01

We have quantitatively investigated the formation kinetics of metastable vacancy-dioxygen (VO2) complex in a structure of [VO + Oi], where a VO complex is trapped in a next-neighbor position to an interstitial oxygen atom (Oi). It is found that the VO annihilation is accompanied by the generation of metastable [VO + Oi] complex during annealing in the temperature range of 220-250 °C. The activation energy for [VO + Oi] generation appears at around 0.48 eV, which is much lower than the counterpart of stable VO2 complex. This indicates that the formation of [VO + Oi] complex originates from the reaction between VO and Oi. The ab initio calculations show that the formation energy of [VO + Oi] complex is larger than that of VO2 complex, which means that [VO + Oi] complex is thermodynamically unfavorable as compared to VO2 complex. However, the binding energy of [VO + Oi] complex is positive, indicating that [VO + Oi] complex is stable against decomposition of VO and Oi in silicon. It is believed that [VO + Oi] complex serves as the intermediate for VO to VO2 conversion.

A solution-processed quaternary oxide system obtained at low-temperature using a vertical diffusion technique

PubMed Central

Yoon, Seokhyun; Kim, Si Joon; Tak, Young Jun; Kim, Hyun Jae

2017-01-01

We report a method for fabricating solution-processed quaternary In-Ga-Zn-O (IGZO) thin-film transistors (TFTs) at low annealing temperatures using a vertical diffusion technique (VDT). The VDT is a deposition process for spin-coating binary and ternary oxide layers consecutively and annealing at once. With the VDT, uniform and dense quaternary oxide layers were fabricated at lower temperatures (280 °C). Compared to conventional IGZO and ternary In-Zn-O (IZO) thin films, VDT IGZO thin film had higher density of the metal-oxide bonds and lower density of the oxygen vacancies. The field-effect mobility of VDT IGZO TFT increased three times with an improved stability under positive bias stress than IZO TFT due to the reduction in oxygen vacancies. Therefore, the VDT process is a simple method that reduces the processing temperature without any additional treatment for quaternary oxide semiconductors with uniform layers. PMID:28230088

A solution-processed quaternary oxide system obtained at low-temperature using a vertical diffusion technique

NASA Astrophysics Data System (ADS)

Yoon, Seokhyun; Kim, Si Joon; Tak, Young Jun; Kim, Hyun Jae

2017-02-01

We report a method for fabricating solution-processed quaternary In-Ga-Zn-O (IGZO) thin-film transistors (TFTs) at low annealing temperatures using a vertical diffusion technique (VDT). The VDT is a deposition process for spin-coating binary and ternary oxide layers consecutively and annealing at once. With the VDT, uniform and dense quaternary oxide layers were fabricated at lower temperatures (280 °C). Compared to conventional IGZO and ternary In-Zn-O (IZO) thin films, VDT IGZO thin film had higher density of the metal-oxide bonds and lower density of the oxygen vacancies. The field-effect mobility of VDT IGZO TFT increased three times with an improved stability under positive bias stress than IZO TFT due to the reduction in oxygen vacancies. Therefore, the VDT process is a simple method that reduces the processing temperature without any additional treatment for quaternary oxide semiconductors with uniform layers.

A solution-processed quaternary oxide system obtained at low-temperature using a vertical diffusion technique.

PubMed

Yoon, Seokhyun; Kim, Si Joon; Tak, Young Jun; Kim, Hyun Jae

2017-02-23

We report a method for fabricating solution-processed quaternary In-Ga-Zn-O (IGZO) thin-film transistors (TFTs) at low annealing temperatures using a vertical diffusion technique (VDT). The VDT is a deposition process for spin-coating binary and ternary oxide layers consecutively and annealing at once. With the VDT, uniform and dense quaternary oxide layers were fabricated at lower temperatures (280 °C). Compared to conventional IGZO and ternary In-Zn-O (IZO) thin films, VDT IGZO thin film had higher density of the metal-oxide bonds and lower density of the oxygen vacancies. The field-effect mobility of VDT IGZO TFT increased three times with an improved stability under positive bias stress than IZO TFT due to the reduction in oxygen vacancies. Therefore, the VDT process is a simple method that reduces the processing temperature without any additional treatment for quaternary oxide semiconductors with uniform layers.

Optical magnetometry of superconductors using nitrogen - vacancy centers in diamond films

NASA Astrophysics Data System (ADS)

Joshi, K. R.; Nusran, N. M.; Cho, Kyuil; Tanatar, M. A.; Bud'Ko, S. L.; Canfield, P. C.; Prozorov, R.

Spin-dependent fluorescence of nitrogen - vacancy (NV) centers in diamond has emerged as a promising tool for non-invasive sensitive magnetometry with excellent sensitivity. In this work, we employ ensembles of NV centers implanted at the surface of a diamond film to study magnetic induction as the function of position, magnetic field and temperature in superconductors after different cooling/heating protocols and magnetic history. One of the motivations of our work is to study the structure of the Meissner expulsion upon field cooling, where we observe significant deviations from the simple, textbook example. Another is to determine the lower superconducting critical field, Hc1. Conventional Nb is compared with borocarbides (LuNi2B2C) and iron-pnictides(CaKFe4As4). Supported by the USDOE/Office of Science BES Materials Science and Engineering Division under contract DE-AC02-07CH11358.

Atomic origins of water-vapour-promoted alloy oxidation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Luo, Langli; Su, Mao; Yan, Pengfei

The presence of water vapor, intentional or unavoidable, is crucial to many materials applications, such as steam generator, turbine engine, fuel cell, catalyst, and corrosion 1-6. Phenomenologically, water vapor has been noticed to accelerate oxidation of metals/alloys 7,8, however, the atomistic mechanisms remain elusive. Herein, through direct in situ atomic-scale transmission electron microscopy observation and density functional theory calculation, we reveal that water vapor enhanced oxidation of Ni-Cr alloy is associated with proton dissolution promoted vacancy formation, migration and clustering. Protons derived from water dissociation occupy interstitial position in the oxide lattice, which consequently leads to the lowering of bothmore » vacancy formation energy and the cation diffusion barrier. The atomic scale observations reveal a water vapor derived proton mediated oxide growth mechanism, which provides insights for reckoning many technological processes concerning materials in moist environment at elevated temperatures.« less

Light-induced hysteresis and recovery behaviors in photochemically activated solution-processed metal-oxide thin-film transistors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jo, Jeong-Wan; Park, Sung Kyu, E-mail: yhkim76@skku.edu, E-mail: skpark@cau.ac.kr; Kim, Yong-Hoon, E-mail: yhkim76@skku.edu, E-mail: skpark@cau.ac.kr

2014-07-28

In this report, photo-induced hysteresis, threshold voltage (V{sub T}) shift, and recovery behaviors in photochemically activated solution-processed indium-gallium-zinc oxide (IGZO) thin-film transistors (TFTs) are investigated. It was observed that a white light illumination caused negative V{sub T} shift along with creation of clockwise hysteresis in electrical characteristics which can be attributed to photo-generated doubly ionized oxygen vacancies at the semiconductor/gate dielectric interface. More importantly, the photochemically activated IGZO TFTs showed much reduced overall V{sub T} shift compared to thermally annealed TFTs. Reduced number of donor-like interface states creation under light illumination and more facile neutralization of ionized oxygen vacancies bymore » electron capture under positive gate potential are claimed to be the origin of the less V{sub T} shift in photochemically activated TFTs.« less

AlN and Al oxy-nitride gate dielectrics for reliable gate stacks on Ge and InGaAs channels

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Y.; Li, H.; Robertson, J.

2016-05-28

AlN and Al oxy-nitride dielectric layers are proposed instead of Al{sub 2}O{sub 3} as a component of the gate dielectric stacks on higher mobility channels in metal oxide field effect transistors to improve their positive bias stress instability reliability. It is calculated that the gap states of nitrogen vacancies in AlN lie further away in energy from the semiconductor band gap than those of oxygen vacancies in Al{sub 2}O{sub 3}, and thus AlN might be less susceptible to charge trapping and have a better reliability performance. The unfavourable defect energy level distribution in amorphous Al{sub 2}O{sub 3} is attributed tomore » its larger coordination disorder compared to the more symmetrically bonded AlN. Al oxy-nitride is also predicted to have less tendency for charge trapping.« less

5 CFR 1.4 - Extent of the excepted service.

Code of Federal Regulations, 2010 CFR

2010-01-01

... the Civil Service Act or from the competitive service by or pursuant to statute or by OPM under § 6.1... service”, or “unclassified civil service”, or “positions outside the competitive civil service” as used in... position”, or “position excepted by law”, or “position excepted by executive order”, or “position excepted...

5 CFR 1.4 - Extent of the excepted service.

Code of Federal Regulations, 2011 CFR

2011-01-01

... the Civil Service Act or from the competitive service by or pursuant to statute or by OPM under § 6.1... service”, or “unclassified civil service”, or “positions outside the competitive civil service” as used in... position”, or “position excepted by law”, or “position excepted by executive order”, or “position excepted...

An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB 6

DOE PAGES

Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam; ...

2017-11-22

A necessary element for the predicted topological state in Kondo insulator SmB 6 is the hybridization gap which opens in this compound at low temperatures. Here, in this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. Lastly, at the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity ismore » enhanced.« less

An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB 6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam

A necessary element for the predicted topological state in Kondo insulator SmB 6 is the hybridization gap which opens in this compound at low temperatures. Here, in this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. Lastly, at the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity ismore » enhanced.« less

Cation vacancies and electrical compensation in Sb-doped thin-film SnO2 and ZnO

NASA Astrophysics Data System (ADS)

Korhonen, E.; Prozheeva, V.; Tuomisto, F.; Bierwagen, O.; Speck, J. S.; White, M. E.; Galazka, Z.; Liu, H.; Izyumskaya, N.; Avrutin, V.; Özgür, Ü.; Morkoç, H.

2015-02-01

We present positron annihilation results on Sb-doped SnO2 and ZnO thin films. The vacancy types and the effect of vacancies on the electrical properties of these intrinsically n-type transparent semiconducting oxides are studied. We find that in both materials low and moderate Sb-doping leads to formation of vacancy clusters of variable sizes. However, at high doping levels cation vacancy defects dominate the positron annihilation signal. These defects, when at sufficient concentrations, can efficiently compensate the n-type doping produced by Sb. This is the case in ZnO, but in SnO2 the concentrations appear too low to cause significant compensation.

Positron annihilation study of vacancy-type defects in fast-neutron-irradiated MgO·nAl2O3

NASA Astrophysics Data System (ADS)

Rahman, Abu Zayed Mohammad Saliqur; Li, Zhuoxin; Cao, Xingzhong; Wang, Baoyi; Wei, Long; Xu, Qiu; Atobe, Kozo

2014-09-01

The positron lifetimes of fast-neutron-irradiated MgO·nAl2O3 single crystals were measured to investigate the formation of cation vacancies. Al monovacancy was possibly observed in samples irradiated by fast neutrons at ultra-low temperatures. Additionally, vacancy-oxygen complex centers were possibly observed in samples irradiated at higher temperatures and fast neutron fluences. Coincidence Doppler broadening (CDB) spectra were measured to obtain information regarding the vicinity of vacancy-type defects. A peak at approximately 11 × 10-3 m0c was observed, which may be due to the presence of oxygen atoms in the neighborhood of the vacancies.

Molecular dynamics simulations of ferroelectric domain formation by oxygen vacancy

NASA Astrophysics Data System (ADS)

Zhu, Lin; You, Jeong Ho; Chen, Jinghong; Yeo, Changdong

2018-05-01

An oxygen vacancy, known to be detrimental to ferroelectric properties, has been investigated numerically for the potential uses to control ferroelectric domains in films using molecular dynamics simulations based on the first-principles effective Hamiltonian. As an electron donor, an oxygen vacancy generates inhomogeneous electrostatic and displacement fields which impose preferred polarization directions near the oxygen vacancy. When the oxygen vacancies are placed at the top and bottom interfaces, the out-of-plane polarizations are locally developed near the interfaces in the directions away from the interfaces. These polarizations from the interfaces are in opposite directions so that the overall out-of-plane polarization becomes significantly reduced. In the middle of the films, the in-plane domains are formed with containing 90° a 1/a 2 domain walls and the films are polarized along the [1 1 0] direction even when no electric field is applied. With oxygen vacancies placed at the top interface only, the films exhibit asymmetric hysteresis loops, confirming that the oxygen vacancies are one of the possible sources of ferroelectric imprint. It has been qualitatively demonstrated that the domain structures in the imprint films can be turned on and off by controlling an external field along the thickness direction. This study shows qualitatively that the oxygen vacancies can be utilized for tuning ferroelectric domain structures in films.

7 CFR 1210.324 - Vacancies.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 7 Agriculture 10 2010-01-01 2010-01-01 false Vacancies. 1210.324 Section 1210.324 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS... PLAN Watermelon Research and Promotion Plan National Watermelon Promotion Board § 1210.324 Vacancies...

78 FR 42945 - Health Information Technology Policy Committee Vacancy

Federal Register 2010, 2011, 2012, 2013, 2014

2013-07-18

... GOVERNMENT ACCOUNTABILITY OFFICE Health Information Technology Policy Committee Vacancy AGENCY: Government Accountability Office (GAO). ACTION: Notice on letters of nomination to fill vacancy. SUMMARY: The American Recovery and Reinvestment Act of 2009 (ARRA) established the Health Information Technology Policy...

Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2.

PubMed

Perevalov, T V; Islamov, D R; Gritsenko, V A; Prosvirin, I P

2018-05-11

The electronic structure of oxygen-deficient Hf 0.5 Zr 0.5 O 2 in the non-centrosymmetric orthorhombic (ferroelectric) phase was investigated by means of x-ray photoelectron spectroscopy and first-principle density functional theory calculations. It was established that a peak in the photoelectron spectra observed at an energy above the valence band top of ferroelectric Hf 0.5 Zr 0.5 O 2 in ion-etched samples was due to oxygen vacancies. A method for evaluating the oxygen vacancies concentration in the material from the comparison of experimental and theoretical photoelectron spectra of the valence band is proposed. It is found that oxygen polyvacancies are not formed in ferroelectric Hf 0.5 Zr 0.5 O 2 : an energy-favorable spatial arrangement of several oxygen vacancies in the crystal corresponds to the configuration formed by noninteracting vacancies distant from each other. The oxygen vacancies in five charged states were simulated. The electron levels in the bandgap caused by charged oxygen vacancies indicate that any type of oxygen vacancies in ferroelectric Hf 0.5 Zr 0.5 O 2 can capture both electrons and holes, i.e. can act as an amphoteric localization center for charge carriers.

Vacancies in MgO at ultrahigh pressure: About mantle rheology of super-Earths

NASA Astrophysics Data System (ADS)

Ritterbex, Sebastian; Harada, Takafumi; Tsuchiya, Taku

2018-05-01

First-principles calculations are performed to investigate vacancy formation and migration in the B2 phase of MgO. Defect energetics suggest the importance of intrinsic non-interacting vacancy pairs, even though the extrinsic vacancy concentration might govern atomic diffusion in the B2 phase of MgO. The enthalpies of ionic vacancy migration are generally found to decrease across the B1-B2 phase transition around a pressure of 500 GPa. It is shown that this enthalpy change induces a substantial increase in the rate of vacancy diffusion in MgO of almost four orders of magnitude (∼104) when the B1 phase transforms into the B2 phase with increasing pressure. If plastic deformation is controlled by vacancy diffusion, mantle viscosity is expected to decrease in relation to this enhanced diffusion rate in MgO across the B1-B2 transition in the interior of Earth-like large exoplanets. Our results of atomic relaxations near the defects suggest that diffusion controlled creep viscosity may generally decrease across high-pressure phase transitions with increasing coordination number. Plastic flow and resulting mantle convection in the interior of these super-Earths may be therefore less sluggish than previously thought.

The Effect of Acceptor and Donor Doping on Oxygen Vacancy Concentrations in Lead Zirconate Titanate (PZT).

PubMed

Slouka, Christoph; Kainz, Theresa; Navickas, Edvinas; Walch, Gregor; Hutter, Herbert; Reichmann, Klaus; Fleig, Jürgen

2016-11-22

The different properties of acceptor-doped (hard) and donor-doped (soft) lead zirconate titanate (PZT) ceramics are often attributed to different amounts of oxygen vacancies introduced by the dopant. Acceptor doping is believed to cause high oxygen vacancy concentrations, while donors are expected to strongly suppress their amount. In this study, La 3+ donor-doped, Fe 3+ acceptor-doped and La 3+ /Fe 3+ -co-doped PZT samples were investigated by oxygen tracer exchange and electrochemical impedance spectroscopy in order to analyse the effect of doping on oxygen vacancy concentrations. Relative changes in the tracer diffusion coefficients for different doping and quantitative relations between defect concentrations allowed estimates of oxygen vacancy concentrations. Donor doping does not completely suppress the formation of oxygen vacancies; rather, it concentrates them in the grain boundary region. Acceptor doping enhances the amount of oxygen vacancies but estimates suggest that bulk concentrations are still in the ppm range, even for 1% acceptor doping. Trapped holes might thus considerably contribute to the charge balancing of the acceptor dopants. This could also be of relevance in understanding the properties of hard and soft PZT.

Synthesis and characterization of ZnS with controlled amount of S vacancies for photocatalytic H2 production under visible light

PubMed Central

Wang, Gang; Huang, Baibiao; Li, Zhujie; Lou, Zaizhu; Wang, Zeyan; Dai, Ying; Whangbo, Myung-Hwan

2015-01-01

Controlling amount of intrinsic S vacancies was achieved in ZnS spheres which were synthesized by a hydrothermal method using Zn and S powders in concentrated NaOH solution with NaBH4 added as reducing agent. These S vacancies efficiently extend absorption spectra of ZnS to visible region. Their photocatalytic activities for H2 production under visible light were evaluated by gas chromatograph, and the midgap states of ZnS introduced by S vacancies were examined by density functional calculations. Our study reveals that the concentration of S vacancies in the ZnS samples can be controlled by varying the amount of the reducing agent NaBH4 in the synthesis, and the prepared ZnS samples exhibit photocatalytic activity for H2 production under visible-light irradiation without loading noble metal. This photocatalytic activity of ZnS increases steadily with increasing the concentration of S vacancies until the latter reaches an optimum value. Our density functional calculations show that S vacancies generate midgap defect states in ZnS, which lead to visible-light absorption and responded. PMID:25712901

Influence of surface vacancy defects on the carburisation of Fe 110 surface by carbon monoxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chakrabarty, Aurab, E-mail: aurab.chakrabarty@qatar.tamu.edu; Bouhali, Othmane; Mousseau, Normand

Adsorption and dissociation of gaseous carbon monoxide (CO) on metal surfaces is one of the most frequently occurring processes of carburisation, known as primary initiator of metal dusting corrosion. Among the various factors that can significantly influence the carburisation process are the intrinsic surface defects such as single surface vacancies occurring at high concentrations due to their low formation energy. Intuitively, adsorption and dissociation barriers of CO are expected to be lowered in the vicinity of a surface vacancy, due to the strong attractive interaction between the vacancy and the C atom. Here the adsorption energies and dissociation pathways ofmore » CO on clean and defective Fe 110 surface are explored by means of density functional theory. Interestingly, we find that the O adatom, resulting from the CO dissociation, is unstable in the electron-deficit neighbourhood of the vacancy due to its large electron affinity, and raises the barrier of the carburisation pathway. Still, a full comparative study between the clean surface and the vacancy-defected surface reveals that the complete process of carburisation, starting from adsorption to subsurface diffusion of C, is more favourable in the vicinity of a vacancy defect.« less

The Effect of Acceptor and Donor Doping on Oxygen Vacancy Concentrations in Lead Zirconate Titanate (PZT)

PubMed Central

Slouka, Christoph; Kainz, Theresa; Navickas, Edvinas; Walch, Gregor; Hutter, Herbert; Reichmann, Klaus; Fleig, Jürgen

2016-01-01

The different properties of acceptor-doped (hard) and donor-doped (soft) lead zirconate titanate (PZT) ceramics are often attributed to different amounts of oxygen vacancies introduced by the dopant. Acceptor doping is believed to cause high oxygen vacancy concentrations, while donors are expected to strongly suppress their amount. In this study, La3+ donor-doped, Fe3+ acceptor-doped and La3+/Fe3+-co-doped PZT samples were investigated by oxygen tracer exchange and electrochemical impedance spectroscopy in order to analyse the effect of doping on oxygen vacancy concentrations. Relative changes in the tracer diffusion coefficients for different doping and quantitative relations between defect concentrations allowed estimates of oxygen vacancy concentrations. Donor doping does not completely suppress the formation of oxygen vacancies; rather, it concentrates them in the grain boundary region. Acceptor doping enhances the amount of oxygen vacancies but estimates suggest that bulk concentrations are still in the ppm range, even for 1% acceptor doping. Trapped holes might thus considerably contribute to the charge balancing of the acceptor dopants. This could also be of relevance in understanding the properties of hard and soft PZT. PMID:28774067

Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2

NASA Astrophysics Data System (ADS)

Perevalov, T. V.; Islamov, D. R.; Gritsenko, V. A.; Prosvirin, I. P.

2018-05-01

The electronic structure of oxygen-deficient Hf0.5Zr0.5O2 in the non-centrosymmetric orthorhombic (ferroelectric) phase was investigated by means of x-ray photoelectron spectroscopy and first-principle density functional theory calculations. It was established that a peak in the photoelectron spectra observed at an energy above the valence band top of ferroelectric Hf0.5Zr0.5O2 in ion-etched samples was due to oxygen vacancies. A method for evaluating the oxygen vacancies concentration in the material from the comparison of experimental and theoretical photoelectron spectra of the valence band is proposed. It is found that oxygen polyvacancies are not formed in ferroelectric Hf0.5Zr0.5O2: an energy-favorable spatial arrangement of several oxygen vacancies in the crystal corresponds to the configuration formed by noninteracting vacancies distant from each other. The oxygen vacancies in five charged states were simulated. The electron levels in the bandgap caused by charged oxygen vacancies indicate that any type of oxygen vacancies in ferroelectric Hf0.5Zr0.5O2 can capture both electrons and holes, i.e. can act as an amphoteric localization center for charge carriers.

Oxygen vacancy induced by La and Fe into ZnO nanoparticles to modify ferromagnetic ordering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Verma, Kuldeep Chand, E-mail: kuldeep0309@yahoo.co.in; Kotnala, R.K., E-mail: rkkotnala@gmail.com

We reported long-range ferromagnetic interactions in La doped Zn{sub 0.95}Fe{sub 0.05}O nanoparticles that mediated through lattice defects or vacancies. Zn{sub 0.92}Fe{sub 0.05}La{sub 0.03}O (ZFLaO53) nanoparticles were synthesized by a sol–gel process. X-ray fluorescence spectrum of ZFLaO53 detects the weight percentage of Zn, Fe, La and O. X-ray diffraction shows the hexagonal Wurtzite ZnO phase. The Rietveld refinement has been used to calculate the lattice parameters and the position of Zn, Fe, La and O atoms in the Wurtzite unit cell. The average size of ZFLaO53 nanoparticles is 99 nm. The agglomeration type product due to OH ions with La resultsmore » into ZnO nanoparticles than nanorods that found in pure ZnO and Zn{sub 0.95}Fe{sub 0.05}O sample. The effect of doping concentration to induce Wurtzite ZnO structure and lattice defects has been analyzed by Raman active vibrational modes. Photoluminescence spectra show an abnormal emission in both UV and visible region, and a blue shift at near band edge is formed with doping. The room temperature magnetic measurement result into weak ferromagnetism but pure ZnO is diamagnetic. However, the temperature dependent magnetic measurement using zero-field and field cooling at dc magnetizing field 500 Oe induces long-range ferromagnetic ordering. It results into antiferromagnetic Neel temperature of ZFLaO53 at around 42 K. The magnetic hysteresis is also measured at 200, 100, 50 and 10 K measurement that indicate enhancement in ferromagnetism at low temperature. Overall, the La doping into Zn{sub 0.95}Fe{sub 0.05}O results into enhanced antiferromagnetic interaction as well as lattice defects/vacancies. The role of the oxygen vacancy as the dominant defects in doped ZnO must form Bound magnetic polarons has been described. - Graphical abstract: The long-range ferromagnetic order in Zn{sub 0.92}Fe{sub 0.05}La{sub 0.03}O nanoparticles at low temperature measurements involves oxygen vacancy as the medium of magnetic interactions. - Highlights: • The La and Fe doping into ZnO nanoparticles induce defects in terms of oxygen vacancy. • The La ions in Fe substituted ZnO formed nanoparticles than nanorods. • Antiferromagnetic interactions are observed at room temperature magnetic measurement. • Rietveld analysis evaluated structural deformation in the Wurtzite ZnO lattice.« less

Vacancy defects in electron-irradiated ZnO studied by Doppler broadening of annihilation radiation

NASA Astrophysics Data System (ADS)

Chen, Z. Q.; Betsuyaku, K.; Kawasuso, A.

2008-03-01

Vacancy defects in ZnO induced by electron irradiation were characterized by the Doppler broadening of annihilation radiation measurements together with the local density approximation calculations. Zinc vacancies (VZn) are responsible for positron trapping in the as-irradiated state. These are annealed out below 200°C . The further annealing at 400°C results in the formation of secondary defects attributed to the complexes composed of zinc vacancies and zinc antisites (VZn-ZnO) .

Effect of the interfacial O and Mg vacancies on electronic structure and transport properties of the FeRh/MgO/FeRh (0 0 1) magnetic tunnel junction: DFT calculations

NASA Astrophysics Data System (ADS)

Sakhraoui, T.; Said, M.

2017-12-01

The electronic, magnetic and transport properties of oxygen or magnesium vacancies at the FeRh/MgO/FeRh (0 0 1) magnetic tunnel junction are studied within first principles. Configurations with one O or Mg vacancy per C(2 × 2) surface unit cell, which is located in the MgO interfacial layers, are investigated. We observed that the O and Mg vacancies defect have a very little influence on the magnetic state of the spacer. Very interestingly, the Fe atoms exhibit an enhanced magnetic moment in the case of Mg-vacancy, this latter was found to decrease in the case of O-vacancy. The variations in the spin polarization and magnetic moment values for Fe and Rh atoms at the interface were found to be larger in presence of Mg vacancy. An analysis of the charge densities of our systems was also performed; large variations in the Mg-vacancy system were observed. This affects more the t2g states of the interfacial Fe atom. Moreover, we present an ab initio calculated transmission and I-V characteristics for FeRh/MgO/FeRh (0 0 1) magnetic tunnel junction and we compare results to those of O and Mg-vacancy at the interface using the TRANSIESTA code, which combines the DFT electronic structure calculations with the non-equilibrium Green function formalism (NEGF) for transport properties. The results show that the zero-bias minority spin transmission is much larger than the majority spin transmission for all structures. In all systems and for all magnetic configurations, minority spin currents are higher than majority spin ones, this means that transport properties are, mainly, determined by minority spin channel.

Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles

DOE PAGES

Samolyuk, German D.; Osetsky, Yury N.; Stoller, Roger E.

2016-12-03

Tungsten and its alloys are the primary candidate materials for plasma-facing components in fusion reactors. The material is exposed to high-energy neutrons and the high flux of helium and hydrogen atoms. In this paper, we have studied the properties of vacancy clusters and their interaction with H and He in W using density functional theory. Convergence of calculations with respect to modeling cell size was investigated. It is demonstrated that vacancy cluster formation energy converges with small cells with a size of 6 × 6 × 6 (432 lattice sites) enough to consider a microvoid of up to six vacanciesmore » with high accuracy. Most of the vacancy clusters containing fewer than six vacancies are unstable. Introducing He or H atoms increases their binding energy potentially making gas-filled bubbles stable. Finally, according to the results of the calculations, the H 2 molecule is unstable in clusters containing six or fewer vacancies.« less

Atomistic models of vacancy-mediated diffusion in silicon

NASA Astrophysics Data System (ADS)

Dunham, Scott T.; Wu, Can Dong

1995-08-01

Vacancy-mediated diffusion of dopants in silicon is investigated using Monte Carlo simulations of hopping diffusion, as well as analytic approximations based on atomistic considerations. Dopant/vacancy interaction potentials are assumed to extend out to third-nearest neighbor distances, as required for pair diffusion theories. Analysis focusing on the third-nearest neighbor sites as bridging configurations for uncorrelated hops leads to an improved analytic model for vacancy-mediated dopant diffusion. The Monte Carlo simulations of vacancy motion on a doped silicon lattice verify the analytic results for moderate doping levels. For very high doping (≳2×1020 cm-3) the simulations show a very rapid increase in pair diffusivity due to interactions of vacancies with more than one dopant atom. This behavior has previously been observed experimentally for group IV and V atoms in silicon [Nylandsted Larsen et al., J. Appl. Phys. 73, 691 (1993)], and the simulations predict both the point of onset and doping dependence of the experimentally observed diffusivity enhancement.

Strain-Engineered Oxygen Vacancies in CaMnO3 Thin Films.

PubMed

Chandrasena, Ravini U; Yang, Weibing; Lei, Qingyu; Delgado-Jaime, Mario U; Wijesekara, Kanishka D; Golalikhani, Maryam; Davidson, Bruce A; Arenholz, Elke; Kobayashi, Keisuke; Kobata, Masaaki; de Groot, Frank M F; Aschauer, Ulrich; Spaldin, Nicola A; Xi, Xiaoxing; Gray, Alexander X

2017-02-08

We demonstrate a novel pathway to control and stabilize oxygen vacancies in complex transition-metal oxide thin films. Using atomic layer-by-layer pulsed laser deposition (PLD) from two separate targets, we synthesize high-quality single-crystalline CaMnO 3 films with systematically varying oxygen vacancy defect formation energies as controlled by coherent tensile strain. The systematic increase of the oxygen vacancy content in CaMnO 3 as a function of applied in-plane strain is observed and confirmed experimentally using high-resolution soft X-ray absorption spectroscopy (XAS) in conjunction with bulk-sensitive hard X-ray photoemission spectroscopy (HAXPES). The relevant defect states in the densities of states are identified and the vacancy content in the films quantified using the combination of first-principles theory and core-hole multiplet calculations with holistic fitting. Our findings open up a promising avenue for designing and controlling new ionically active properties and functionalities of complex transition-metal oxides via strain-induced oxygen-vacancy formation and ordering.

Surface vacancies concentration of CeO2(1 1 1) using kinetic Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Mattiello, S.; Kolling, S.; Heiliger, C.

2016-01-01

Kinetic Monte Carlo simulations (kMC) are useful tools for the investigation of the dynamics of surface properties. Within this method we investigate the oxygen vacancy concentration of \\text{Ce}{{\\text{O}}2}(1 1 1) at ultra high vacuum conditions (UHV). In order to achieve first principles calculations the input for the simulations, i.e. energy barriers for the microscopic processes, we use density functional theory (DFT) results from literature. We investigate the possibility of ad- and desorption of oxygen on ceria as well as the diffusion of oxygen vacancies to and from the subsurface. In particular, we focus on the vacancy surface concentration as well as on the ratio of the number of subsurface vacancies to the number of vacancies at the surface. The comparison of our dynamically obtained results to the experimental findings leads to several issues. In conclusion, we can claim a substantial incompatibility of the experimental results and the dynamical calculation using DFT inputs.

MARMOT simulations of Xe segregation to grain boundaries in UO2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andersson, Anders D.; Tonks, Michael; Casillas, Luis

2012-06-20

Diffusion of Xe and U in UO{sub 2} is controlled by vacancy mechanisms and under irradiation the formation of mobile vacancy clusters is important. We derive continuum thermodynamic and diffusion models for Xe and U in UO{sub 2} based on the vacancy and cluster diffusion mechanisms established from recent density functional theory (DFT) calculations. Segregation of defects to grain boundaries in UO{sub 2} is described by combining the diffusion model with models of the interaction between Xe atoms and vacancies with grain boundaries derived from separate atomistic calculations. The diffusion and segregation models are implemented in the MOOSE/MARMOT (MBM) finitemore » element (FEM) framework and we simulate Xe redistribution for a few simple microstructures. In this report we focus on segregation to grain boundaries. The U or vacancy diffusion model as well as the coupled diffusion of vacancies and Xe have also been implemented, but results are not included in this report.« less

Calculation of the electron structure of vacancies and their compensated states in III-VI semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mehrabova, M. A., E-mail: Mehrabova@mail.ru; Madatov, R. S.

2011-08-15

The Green's functions theory and the bond-orbital model are used as a basis for calculations of the electron structure of local defects-specifically, vacancies and their compensated states in III-VI semiconductors. The energy levels in the band gap are established, and the changes induced in the electron densities in the GaS, GaSe, and InSe semiconductors by anion and cation vacancies and their compensated states are calculated. It is established that, if a vacancy is compensated by an atom of an element from the same subgroup with the same tetrahedral coordination and if the ionic radius of the compensating atom is smallermore » than that of the substituted atom, the local levels formed by the vacancy completely disappear. It is shown that this mechanism of compensation of vacancies provides a means not only for recovering the parameters of the crystal, but for improving the characteristics of the crystal as well.« less

GaAs monolayer: Excellent SHG responses and semi metallic to metallic transition modulated by vacancy effect

NASA Astrophysics Data System (ADS)

Rozahun, Ilmira; Bahti, Tohtiaji; He, Guijie; Ghupur, Yasenjan; Ablat, Abduleziz; Mamat, Mamatrishat

2018-05-01

Monolayer materials are considered as a promising candidate for novel applications due to their attractive magnetic, electronic and optical properties. Investigation on nonlinear optical (NLO) properties and effect of vacancy on monolayer materials are vital to property modulations of monolayers and extending their applications. In this work, with the aid of first-principles calculations, the crystal structure, electronic, magnetic, and optical properties of GaAs monolayers with the vacancy were investigated. The result shows gallium arsenic (GaAs) monolayer produces a strong second harmonic generation (SHG) response. Meanwhile, the vacancy strongly affects structural, electronic, magnetic and optical properties of GaAs monolayers. Furthermore, arsenic vacancy (VAs) brings semi metallic to metallic transition, while gallium vacancy (VGa) causes nonmagnetic to magnetic conversion. Our result reveals that GaAs monolayer possesses application potentials in Nano-amplifying modulator and Nano-optoelectronic devices, and may provide useful guidance in designing new generation of Nano-electronic devices.

Vacancy and curvature effects on the phonon properties of single wall carbon nanotube

NASA Astrophysics Data System (ADS)

Hossain Howlader, Ashraful; Sherajul Islam, Md.; Tanaka, Satoru; Makino, Takayuki; Hashimoto, Akihiro

2018-02-01

Single wall carbon nanotube (SWCNT) is considered as an ideal candidate for next-generation nanoelectronics owing to its unusual properties. Here we have performed an in-depth theoretical analysis of the effect of vacancy defects and curvature on the phonon properties of (10,0) and (10,10) SWCNTs using the forced vibrational method. We report that Raman active E2g mode softens towards the low-frequency region with increasing vacancies and curvature in both types of CNTs. Vacancy induces some new peaks at low-frequency region of the phonon density of states. Phonon localization properties are also manifested. Our calculated mode pattern and localization length show that optical phonon at Raman D-band frequency is strongly localized in vacancy defected and large curved CNTs. Our findings will be helpful in explaining the thermal conductivity, specific heat capacity, and Raman spectra in vacancy type disordered CNTs, as well as electron transport properties of CNT-based nanoelectronic devices.

Nanoscale magnetic imaging with a single nitrogen-vacancy center in diamond

NASA Astrophysics Data System (ADS)

Hong, Sungkun

Magnetic imaging has been playing central roles not only in fundamental sciences but also in engineering and industry. Their numerous applications can be found in various areas, ranging from chemical analysis and biomedical imaging to magnetic data storage technology. An outstanding problem is to develop new magnetic imaging techniques with improved spatial resolutions down to nanoscale, while maintaining their magnetic sensitivities. For instance, if detecting individual electron or nuclear spins with nanomter spatial resolution is possible, it would allow for direct imaging of chemical structures of complex molecules, which then could bring termendous impacts on biological sciences. While realization of such nanoscale magnetic imaging still remains challenging, nitrogen-vacancy (NV) defects in diamond have recently considered as promising magnetic field sensors, as their electron spins show exceptionally long coherence even at room temperature. This thesis presents experimental progress in realizing a nanoscale magnetic imaging apparatus with a single nitrogen-vacancy (NV) color center diamond. We first fabricated diamond nanopillar devices hosting single NV centers at their ends, and incorporated them to a custom-built atomic force microscope (AFM). Our devices showed unprecedented combination of magnetic field sensitivity and spatial resolution for scanning NV systems. We then used these devices to magnetically image a single isolated electronic spin with nanometer resolution, for the first time under ambient condition. We also extended our study to improve and generalize the application of the scanning NV magnetometer we developed. We first introduced magnetic field gradients from a strongly magnetized tip, and demonstrated that the spatial resolution can be further improved by spectrally distinguishing identical spins at different locations. In addition, we developed a method to synchronize the periodic motion of an AFM tip and pulsed microwave sequences controlling an NV spin. This scheme enabled employment of 'AC magnetic field sensing scheme' in imaging samples with static and spatially varying magnetizations.

Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kolluri, Kedarnath; Martinez Saez, Enrique; Uberuaga, Blas Pedro

Interfaces, grain boundaries, and dislocations are known to have significant impact on the transport properties of materials. Even so, it is still not clear how the structure of interfaces influences the mobility and concentration of carriers that are responsible for transport. Using low angle twist grain boundaries in MgO as a model system, we examine the structural and kinetic properties of vacancies. These boundaries are characterized by a network of screw dislocations. Vacancies of both types, Mg and O, are strongly attracted to the dislocation network, residing preferentially at the misfit dislocation intersections (MDIs). However, the vacancies can lower theirmore » energy by splitting into two parts, which then repel each other along the dislocation line between two MDIs, further lowering their energy. This dissociated structure has important consequences for transport, as the free energy of the dissociated vacancies decreases with decreasing twist angle, leading to an increase in the net migration barrier for diffusion as revealed by molecular dynamics simulations. Similar behavior is observed in BaO and NaCl, highlighting the generality of the behavior. Finally, we analyze the structure of the dissociated vacancies as a pair of jogs on the dislocation and construct a model containing electrostatic and elastic contributions that qualitatively describe the energetics of the dissociated vacancy. Our results represent the first validation of a mechanism for vacancy dissociation on screw dislocations in ionic materials first discussed by Thomson and Balluffi in 1962.« less

Electronic structure and optical properties of N vacancy and O filling on n-GaN (0001) surface

NASA Astrophysics Data System (ADS)

Lu, Feifei; Liu, Lei; Xia, Sihao; Diao, Yu; Feng, Shu

2018-06-01

In the X-ray photoelectron spectroscopy experiment, we observed that the valence band spectrum of the n-GaN (0001) surface appeared a bump near 1.9 eV after Ar etching and the N/Ga ratio became smaller, while the bump disappeared upon exposure to air. In order to analyze this phenomenon theoretically, we mainly study the electronic structure and optical properties of n-GaN (0001) surface with N vacancy and filled with O atom based on the first principles of density functional theory. The results suggest that the n-GaN (0001) surface exhibits semi-metallic property. The introduction of N vacancy reduces the n-type conductivity, whereas the filling of O atom enhances conductivity. The density of state near -1.9eV shows a good agreement between the clean n-type surface and the O-atom-filled surface, while the N vacancy surface has a higher density of states, which is similar to the experimentally observed phenomenon. It is also found that the existence of N vacancy reduces the photoemission properties of the n-GaN (0001) surface and the filling of O atom alleviates the defect caused by vacancy. This study shows that N vacancy increases the doping difficulty of n-type GaN films, however, the filling of O atom may compensate for the diminished photoelectric properties induced by N vacancy and be conducive to prepare high-performance optoelectronic devices with the contact of n-GaN and metal.

Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds

DOE PAGES

Kolluri, Kedarnath; Martinez Saez, Enrique; Uberuaga, Blas Pedro

2018-03-05

Interfaces, grain boundaries, and dislocations are known to have significant impact on the transport properties of materials. Even so, it is still not clear how the structure of interfaces influences the mobility and concentration of carriers that are responsible for transport. Using low angle twist grain boundaries in MgO as a model system, we examine the structural and kinetic properties of vacancies. These boundaries are characterized by a network of screw dislocations. Vacancies of both types, Mg and O, are strongly attracted to the dislocation network, residing preferentially at the misfit dislocation intersections (MDIs). However, the vacancies can lower theirmore » energy by splitting into two parts, which then repel each other along the dislocation line between two MDIs, further lowering their energy. This dissociated structure has important consequences for transport, as the free energy of the dissociated vacancies decreases with decreasing twist angle, leading to an increase in the net migration barrier for diffusion as revealed by molecular dynamics simulations. Similar behavior is observed in BaO and NaCl, highlighting the generality of the behavior. Finally, we analyze the structure of the dissociated vacancies as a pair of jogs on the dislocation and construct a model containing electrostatic and elastic contributions that qualitatively describe the energetics of the dissociated vacancy. Our results represent the first validation of a mechanism for vacancy dissociation on screw dislocations in ionic materials first discussed by Thomson and Balluffi in 1962.« less

45 CFR 1176.7 - Publicizing vacancies.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 45 Public Welfare 3 2011-10-01 2011-10-01 false Publicizing vacancies. 1176.7 Section 1176.7 Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL FOUNDATION ON THE ARTS AND THE HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES PART-TIME CAREER EMPLOYMENT § 1176.7 Publicizing vacancies...

The effect of defect emissions on enhancement photocatalytic performance of ZnSe QDs and ZnSe/rGO nanocomposites

NASA Astrophysics Data System (ADS)

Yousefi, Ramin; Azimi, H. R.; Mahmoudian, M. R.; Basirun, Wan Jeffrey

2018-03-01

A systematic study about the origin of defects emission of ZnSe structure was conducted by photoluminescence (PL) spectrometer at room temperature. It was observed that different intermediate energy levels in band-gap space of ZnSe structure were generated by different defects such as Se-, Zn-vacancies, Se-, Zn-interstitials, and surface states. Effects of these defects on the photocatalytic performance of ZnSe quantum dots (QDs) and ZnSe/graphene nanocomposites were investigated. The pristine ZnSe QDs and ZnSe/graphene nanocomposites were synthesized by a co-precipitation method. The PL spectra of the samples showed four emissions from four regions of the visible spectrum such as violet, green, orange, and red emissions. The violet emission was associated with the near-band-edge (NBE) of the ZnSe nanostructures, while, the other emissions were related to different defects of ZnSe structures. Annealing the samples in the H2 atmosphere caused to increase orange emission intensity and indicated that origin of orange emission was a donor-acceptor pair (DAPs) related to singly positively charged Se-vacancies (VSe) to singly negatively charged zinc vacancy (VZn-). Photocatalytic study of the samples to remove the methylene blue (MB) dye showed that the photocatalytic performance of the samples improved by graphene as an additive and increasing the orange emission intensity.

Effects of quench rate and natural ageing on the age hardening behaviour of aluminium alloy AA6060

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strobel, Katharina, E-mail: katharina.strobel@aol.com; Lay, Matthew D.H., E-mail: mlay@fbrice.com; Easton, Mark A., E-mail: mark.easton@rmit.edu.au

Quench sensitivity in Al–Mg–Si alloys has been largely attributed to the solute loss at the heterogeneous nucleation sites, primarily dispersoids, during slow cooling after extrusion. As such, the number density of dispersoids, the solute type and concentration are considered to be the key variables for the quench sensitivity. In this study, quench sensitivity and the influence of natural ageing in a lean Al–Mg–Si alloy, AA6060, which contains few dispersoids, have been investigated by hardness measurement, thermal analysis, transmission electron microscopy (TEM) and positron annihilation lifetime spectroscopy (PALS). It is shown that the quench sensitivity in this alloy is associated withmore » the degree of supersaturation of vacancies after cooling. Due to vacancy annihilation and clustering during natural ageing, the quench sensitivity is more pronounced after a short natural ageing time (30 min) compared to a longer natural ageing time (24 h). Therefore, prolonged natural ageing not only leads to an increase in hardness, but can also have a positive effect on the quench sensitivity of lean Al–Mg–Si alloys. - Highlights: • Significant quench sensitivity observed in AA6060 alloy after 30 min natural ageing • Prolonged natural ageing increased hardness and reduced QS. • Low dispersoid density leads to insignificant QS from non-hardening precipitates. • Vacancy supersaturation identified as a contributor to QS.« less

29 CFR 511.5 - Vacancies and dissolution of committees.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 29 Labor 3 2010-07-01 2010-07-01 false Vacancies and dissolution of committees. 511.5 Section 511.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAGE ORDER PROCEDURE FOR AMERICAN SAMOA § 511.5 Vacancies and dissolution of committees. The...

29 CFR 511.5 - Vacancies and dissolution of committees.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 29 Labor 3 2011-07-01 2011-07-01 false Vacancies and dissolution of committees. 511.5 Section 511.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAGE ORDER PROCEDURE FOR AMERICAN SAMOA § 511.5 Vacancies and dissolution of committees. The...

29 CFR 511.5 - Vacancies and dissolution of committees.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 29 Labor 3 2014-07-01 2014-07-01 false Vacancies and dissolution of committees. 511.5 Section 511.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAGE ORDER PROCEDURE FOR AMERICAN SAMOA § 511.5 Vacancies and dissolution of committees. The...

29 CFR 511.5 - Vacancies and dissolution of committees.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 29 Labor 3 2012-07-01 2012-07-01 false Vacancies and dissolution of committees. 511.5 Section 511.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAGE ORDER PROCEDURE FOR AMERICAN SAMOA § 511.5 Vacancies and dissolution of committees. The...

29 CFR 511.5 - Vacancies and dissolution of committees.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 29 Labor 3 2013-07-01 2013-07-01 false Vacancies and dissolution of committees. 511.5 Section 511.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAGE ORDER PROCEDURE FOR AMERICAN SAMOA § 511.5 Vacancies and dissolution of committees. The...

78 FR 13396 - Notice of Railroad-Shipper Transportation Advisory Council Vacancy

Federal Register 2010, 2011, 2012, 2013, 2014

2013-02-27

...-No. 4). This action will not significantly affect either the quality of the human environment or the... (Board), Transportation. ACTION: Notice of vacancies on the Railroad-Shipper Transportation Advisory Council (RSTAC) and solicitation of nominations. SUMMARY: The Board hereby gives notice of one vacancy on...

78 FR 63206 - Vacancy on Board of Governors of the Patient-Centered Outcomes Research Institute (PCORI)

Federal Register 2010, 2011, 2012, 2013, 2014

2013-10-23

... GOVERNMENT ACCOUNTABILITY OFFICE Vacancy on Board of Governors of the Patient-Centered Outcomes... Outcomes Research Institute and for filling vacancies that may occur. Board members must meet the... Care, Attention: Patient Centered Outcomes Research Institute, 441 G Street NW., Washington, DC 20548...

Formation and Growth of Stacking Fault Tetrahedra in Ni via Vacancy Aggregation Mechanism

DOE PAGES

Aidhy, Dilpuneet S.; Lu, Chenyang; Jin, Ke; ...

2015-12-29

Using molecular dynamics simulations, the formation and growth of stacking fault tetrahedra (SFT) are captured by vacancy cluster diffusion and aggregation mechanisms in Ni. The vacancytetrahedron acts as a nucleation point for SFT formation. Simulations show that perfect SFT can grow to the next size perfect SFT via a vacancy aggregation mechanism. The stopping and range of ions in matter (SRIM) calculations and transmission electron microscopy (TEM) observations reveal that SFT can form farther away from the initial cascade-event locations, indicating the operation of diffusion-based vacancy-aggregation mechanism.

Formation and Growth of Stacking Fault Tetrahedra in Ni via Vacancy Aggregation Mechanism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aidhy, Dilpuneet S.; Lu, Chenyang; Jin, Ke

Using molecular dynamics simulations, the formation and growth of stacking fault tetrahedra (SFT) are captured by vacancy cluster diffusion and aggregation mechanisms in Ni. The vacancytetrahedron acts as a nucleation point for SFT formation. Simulations show that perfect SFT can grow to the next size perfect SFT via a vacancy aggregation mechanism. The stopping and range of ions in matter (SRIM) calculations and transmission electron microscopy (TEM) observations reveal that SFT can form farther away from the initial cascade-event locations, indicating the operation of diffusion-based vacancy-aggregation mechanism.

Composition dependence of the mercury vacancies energy levels in HgCdTe: Evolution of the “negative-U” property

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gemain, F.; Robin, I. C.; Feuillet, G.

2013-12-07

HgCdTe films grown by liquid phase epitaxy with different Cd compositions were post-annealed to control the Hg vacancy concentration. Then temperature-dependent Hall measurements and photoluminescence measurements allowed us to study the evolution of the Hg vacancy acceptor levels with the cadmium composition. For Cd compositions below 33% the Hg vacancies in HgCdTe present a negative-U property with the ionized state V{sup −} stabilized compared to the neutral state V{sup 0}. For Cd compositions higher than 45%, the Hg vacancies in HgCdTe present a more standard level ordering with the ionized state V{sup −} at higher energy than the neutral statemore » V{sup 0}.« less

Effect of vacancies on the mechanical properties of phosphorene nanotubes.

PubMed

Sorkin, V; Zhang, Y W

2018-06-08

Using density functional tight-binding method, we studied the mechanical properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nanotubes (PNTs) with monovacancies and divacancies subjected to uniaxial tensile strain. We found that divacancies in AC PNTs and monovacancies in ZZ PNTs possess the lowest vacancy formation energy, which decreases with the tube diameter in AC PNTs and increases in ZZ PNTs. The Young's modulus is reduced, while the radial and thickness Poisson's ratios are increased by hosted vacancies. In defective AC PNTs, deformation involves fracture of the intra-pucker bonds and formation of the new inter-pucker bonds at a critical strain, and the most stretched bonds around the vacancy rupture first, triggering a sequence of the structural transformations terminated by the ultimate failure. The critical strain of AC PNTs is reduced significantly by hosted vacancies, whereas their effect on the critical stress is relatively weaker. Defective ZZ PNTs fail in a brittle-like manner once the most stretched bonds around a vacancy rupture, and vacancies are able to significantly reduce the failure strain but only moderately reduce the failure stress of ZZ PNTs. The understandings revealed here on the mechanical properties and the deformation and failure mechanisms of PNTs provide useful guidelines for their design and fabrication as building blocks in nanodevices.

Nonlinear effects in defect production by atomic and molecular ion implantation

DOE Office of Scientific and Technical Information (OSTI.GOV)

David, C., E-mail: david@igcar.gov.in; Dholakia, Manan; Chandra, Sharat

This report deals with studies concerning vacancy related defects created in silicon due to implantation of 200 keV per atom aluminium and its molecular ions up to a plurality of 4. The depth profiles of vacancy defects in samples in their as implanted condition are carried out by Doppler broadening spectroscopy using low energy positron beams. In contrast to studies in the literature reporting a progressive increase in damage with plurality, implantation of aluminium atomic and molecular ions up to Al{sub 3}, resulted in production of similar concentration of vacancy defects. However, a drastic increase in vacancy defects is observed duemore » to Al{sub 4} implantation. The observed behavioural trend with respect to plurality has even translated to the number of vacancies locked in vacancy clusters, as determined through gold labelling experiments. The impact of aluminium atomic and molecular ions simulated using MD showed a monotonic increase in production of vacancy defects for cluster sizes up to 4. The trend in damage production with plurality has been explained on the basis of a defect evolution scheme in which for medium defect concentrations, there is a saturation of the as-implanted damage and an increase for higher defect concentrations.« less

Antiphase boundaries on low-energy-ion bombarded Ge(001)

NASA Astrophysics Data System (ADS)

Zandvliet, H. J. W.; de Groot, E.

1997-01-01

Surface vacancy and adatom clusters have been created on Ge(001) by bombarding the surface with 800 eV argon ions at various substrate temperatures ranging from room temperature to 600 K. The vacancies preferentially annihilate at the ends rather than at the sides of the dimer rows, resulting in monolayer deep vacancy islands which are elongated in a direction of the dimer rows of the upper terrace. As vacancy islands nucleate and expand, the dimer rows in neighbouring vacancy islands need not, in general, align with each other. An antiphase boundary will develop if two growing vacancy islands meet, but their internal dimer rows are not in the same registry. In contrast to Si(001), where only one type of antiphase boundary is found, we have found three different types of antiphase boundaries on Ge(001). Higher dose (> several monolayers) room temperature ion bombardment followed by annealing at temperatures in the range 400-500 K results in a surface which contains a high density of valleys. In addition to the preference for the annihilation of dimer vacancies at descending versus ascending steps we also suggest that the development of antiphase boundaries drives the roughening of this surface. Finally, several atomic rearrangement events, which might be induced by the tunneling process, are observed after low-dose ion bombardment at room temperature.

Job hunting in the UK using the Internet: finding your next information professional role in the health care sector and the skills employers require.

PubMed

Davies, Karen

2008-06-01

The aim of this article is to analyse 'professional' health information vacancies advertised on three specific websites for 6 months from 1 April 2006 (to 30 September 2006). The objectives for this research were to identify the frequency of health information vacancies advertised on three specified websites and on an e-mail discussion group. Each fortnight all health-related vacancies advertised directly by the hiring organizations were identified. The job descriptions and person specifications for relevant vacancies were either downloaded or requested from the hiring organization. The main criteria for determining the relevance of a vacancy was that a degree or higher qualification in an information-related subject was 'essential' or 'desirable with previous experience'. The core skills and experiences required from the job descriptions and person specifications for professional health information posts were identified. The results highlight the importance of the Internet in locating suitable vacancies. However, not one website listed all the potential job opportunities. The importance of information technology (IT) skills (including literature searching) and teaching skills were identified from the person specifications and job descriptions. The Internet is a useful tool for identifying health-related employment opportunities. However, to obtain a full list of vacancies, several websites must be searched.

Effect of vacancies on the mechanical properties of phosphorene nanotubes

NASA Astrophysics Data System (ADS)

Sorkin, V.; Zhang, Y. W.

2018-06-01

Using density functional tight-binding method, we studied the mechanical properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nanotubes (PNTs) with monovacancies and divacancies subjected to uniaxial tensile strain. We found that divacancies in AC PNTs and monovacancies in ZZ PNTs possess the lowest vacancy formation energy, which decreases with the tube diameter in AC PNTs and increases in ZZ PNTs. The Young’s modulus is reduced, while the radial and thickness Poisson’s ratios are increased by hosted vacancies. In defective AC PNTs, deformation involves fracture of the intra-pucker bonds and formation of the new inter-pucker bonds at a critical strain, and the most stretched bonds around the vacancy rupture first, triggering a sequence of the structural transformations terminated by the ultimate failure. The critical strain of AC PNTs is reduced significantly by hosted vacancies, whereas their effect on the critical stress is relatively weaker. Defective ZZ PNTs fail in a brittle-like manner once the most stretched bonds around a vacancy rupture, and vacancies are able to significantly reduce the failure strain but only moderately reduce the failure stress of ZZ PNTs. The understandings revealed here on the mechanical properties and the deformation and failure mechanisms of PNTs provide useful guidelines for their design and fabrication as building blocks in nanodevices.

Roles of grain boundary and oxygen vacancies in Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3} films for resistive switching device application

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Xiaobing, E-mail: xiaobing-yan@126.com, E-mail: mseyanx@nus.edu.sg; Department of Materials Science and Engineering, National University of Singapore, Singapore, Singapore 117576; Li, Yucheng

2016-01-18

Oxygen vacancies are widely thought to be responsible for resistive switching (RS) effects based on polycrystalline oxides films. It is also well known that grain boundaries (GB) serve as reservoirs for accumulating oxygen vacancies. Here, Ar gas was introduced to enlarge the size of GB and increase the quantity of oxygen vacancies when the Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3} (BST) films were deposited by pulse laser deposition technique. The experimental results indicate that the RS properties of the device exhibits better in the Ar-introduced BST films than in the O{sub 2}-grown BST films. High resolution transmission electron microscopy images show thatmore » an amorphous region GB with large size appears between two lattice planes corresponding to oxygen vacancies defects in the Ar-introduced BST. Fourier-transform infrared reflectivity spectroscopy results also reveal highly accumulated oxygen vacancies in the Ar-introduced BST films. And we propose that the conduction transport of the cell was dominantly contributed from not ions migration of oxygen vacancies but the electrons in our case according to the value of activation energies of two kinds of films.« less

The Impact of Atmosphere on the Local Luminescence Properties of Metal Halide Perovskite Grains.

PubMed

Brenes, Roberto; Eames, Christopher; Bulović, Vladimir; Islam, M Saiful; Stranks, Samuel D

2018-04-01

Metal halide perovskites are exceptional candidates for inexpensive yet high-performing optoelectronic devices. Nevertheless, polycrystalline perovskite films are still limited by nonradiative losses due to charge carrier trap states that can be affected by illumination. Here, in situ microphotoluminescence measurements are used to elucidate the impact of light-soaking individual methylammonium lead iodide grains in high-quality polycrystalline films while immersing them with different atmospheric environments. It is shown that emission from each grain depends sensitively on both the environment and the nature of the specific grain, i.e., whether it shows good (bright grain) or poor (dark grain) luminescence properties. It is found that the dark grains show substantial rises in emission, while the bright grain emission is steady when illuminated in the presence of oxygen and/or water molecules. The results are explained using density functional theory calculations, which reveal strong adsorption energies of the molecules to the perovskite surfaces. It is also found that oxygen molecules bind particularly strongly to surface iodide vacancies which, in the presence of photoexcited electrons, lead to efficient passivation of the carrier trap states that arise from these vacancies. The work reveals a unique insight into the nature of nonradiative decay and the impact of atmospheric passivation on the microscale properties of perovskite films. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mechanical behavior enhancement of defective graphene sheet employing boron nitride coating via atomistic study

NASA Astrophysics Data System (ADS)

Setoodeh, A. R.; Badjian, H.

2017-12-01

The most stable form of boron nitride polymorph naming hexagonal boron nitride sheet has recently been widely concerned like graphite due to its interesting features such as electrical insulation and high thermal conductivity. In this study, the molecular dynamic simulations are implemented to investigate the mechanical properties of single-layer graphene sheets under tensile and compressive loadings in the absence and presence of boron-nitride coating layers. In this introduced hybrid nanostructure, the benefit of combining both individual interesting features of graphene and boron-nitride sheets such as exceptional mechanical and electrical properties can be simultaneously achieved for future potential application in nano devices. The influences of chiral indices, boundary conditions and presence of mono-atomic vacancy defects as well as coating dimension on the mechanical behavior of the resulted hybrid structure are reported. The interatomic forces between the atoms are modeled by employing the AIREBO and Tersoff-Brenner potentials for carbon-carbon and boron-nitrogen atoms in each layer, respectively. Furthermore, the van der Waal interlayer forces of carbon-boron and carbon-nitrogen are estimated by the Lennard-Jones potential field. Besides the potential improvement in electrical and physical properties of the nanostructure, it is demonstrated that the buckling load capacity of the fully coated graphene sheet with 3% concentration of mono-atomic vacancy defects noticeably enhances by amounts of 24.1%.

In Situ Observation of Oxygen Vacancy Dynamics and Ordering in the Epitaxial LaCoO3 System.

PubMed

Jang, Jae Hyuck; Kim, Young-Min; He, Qian; Mishra, Rohan; Qiao, Liang; Biegalski, Michael D; Lupini, Andrew R; Pantelides, Sokrates T; Pennycook, Stephen J; Kalinin, Sergei V; Borisevich, Albina Y

2017-07-25

Vacancy dynamics and ordering underpin the electrochemical functionality of complex oxides and strongly couple to their physical properties. In the field of the epitaxial thin films, where connection between chemistry and film properties can be most clearly revealed, the effects related to oxygen vacancies are attracting increasing attention. In this article, we report a direct, real-time, atomic level observation of the formation of oxygen vacancies in the epitaxial LaCoO 3 thin films and heterostructures under the influence of the electron beam utilizing scanning transmission electron microscopy (STEM). In the case of LaCoO 3 /SrTiO 3 superlattice, the formation of the oxygen vacancies is shown to produce quantifiable changes in the interatomic distances, as well as qualitative changes in the symmetry of the Co sites manifested as off-center displacements. The onset of these changes was observed in both the [100] pc and [110] pc orientations in real time. Additionally, annular bright field images directly show the formation of oxygen vacancy channels along [110]pc direction. In the case of 15 u.c. LaCoO 3 thin film, we observe the sequence of events during beam-induced formation of oxygen vacancy ordered phases and find them consistent with similar processes in the bulk. Moreover, we record the dynamics of the nucleation, growth, and defect interaction at the atomic scale as these transformations happen. These results demonstrate that we can track dynamic oxygen vacancy behavior with STEM, generating atomic-level quantitative information on phase transformation and oxygen diffusion.

24 CFR 901.10 - Indicator #1, vacancy rate and unit turnaround time.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 24 Housing and Urban Development 4 2010-04-01 2010-04-01 false Indicator #1, vacancy rate and unit... HOUSING AND URBAN DEVELOPMENT PUBLIC HOUSING MANAGEMENT ASSESSMENT PROGRAM § 901.10 Indicator #1, vacancy... computation: (1) Units approved for non-dwelling use. (2) Employee occupied units. (3) Vacant units approved...

Oxygen vacancy ordering in transition-metal-oxide LaCoO3 films

NASA Astrophysics Data System (ADS)

Biskup, Neven; Salafranca, Juan; Mehta, Virat; Suzuki, Yuri; Pennycook, Stephen; Pantelides, Sokrates; Varela, Maria

2013-03-01

Oxygen vacancies in complex oxides affect the structure and the electronic and magnetic properties. Here we use atomically-resolved Z-contrast imaging, electron-energy-loss spectroscopy and densityfunctional calculations to demonstrate that ordered oxygen vacancies may act as the controlling degree of freedom for the structural, electronic, and magnetic properties of LaCoO3 thin films. We find that epitaxial strain is released through the formation of O vacancy superlattices. The O vacancies donate excess electrons to the Co d-states, resulting in ferromagnetic ordering. The appearance of Peierls-like minigaps followed by strain relaxation triggers a nonlinear rupture of the energy bands, which explains the observed insulating behavior. We conclude that oxygen vacancy ordering constitutes a degree of freedom that can be used to engineer novel behavior in complex-oxide films. Research at ORNL supported by U.S. DOE-BES, Materials Sciences and Engineering Div. and by ORNL's ShaRE User Program (DOE-BES), at UCM by the ERC Starting Inv. Award, at UC Berkeley and LBNL by BES-DMSE, at Vanderbilt by U.S DOE and the McMinn Endowment.

Automatic numerical evaluation of vacancy-mediated transport for arbitrary crystals: Onsager coefficients in the dilute limit using a Green function approach

NASA Astrophysics Data System (ADS)

Trinkle, Dallas R.

2017-10-01

A general solution for vacancy-mediated diffusion in the dilute-vacancy/dilute-solute limit for arbitrary crystal structures is derived from the master equation. A general numerical approach to the vacancy lattice Green function reduces to the sum of a few analytic functions and numerical integration of a smooth function over the Brillouin zone for arbitrary crystals. The Dyson equation solves for the Green function in the presence of a solute with arbitrary but finite interaction range to compute the transport coefficients accurately, efficiently and automatically, including cases with very large differences in solute-vacancy exchange rates. The methodology takes advantage of the space group symmetry of a crystal to reduce the complexity of the matrix inversion in the Dyson equation. An open-source implementation of the algorithm is available, and numerical results are presented for the convergence of the integration error of the bare vacancy Green function, and tracer correlation factors for a variety of crystals including wurtzite (hexagonal diamond) and garnet.

Origin of green luminescence in hydrothermally grown ZnO single crystals

NASA Astrophysics Data System (ADS)

Čížek, J.; Valenta, J.; Hruška, P.; Melikhova, O.; Procházka, I.; Novotný, M.; Bulíř, J.

2015-06-01

Combining photoluminescence and positron annihilation studies of hydrothermally grown ZnO crystals with stoichiometry varied by controlled annealing enabled us to clarify the origin of green luminescence. It was found that green luminescence in ZnO has multiple origins and consists of a band at 2.3(1) eV due to recombination of electrons of the conduction band by zinc vacancy acceptors coupled with hydrogen and a band at 2.47(2) eV related to oxygen vacancies. The as-grown ZnO crystals contain zinc vacancies associated with hydrogen and exhibit a green luminescence at 2.3(1) eV. Annealing in Zn vapor removed zinc vacancies and introduced oxygen vacancies. This led to disappearance of the green luminescence band at 2.3(1) eV and appearance of a green emission at higher energy of 2.47(2) eV. Moreover, the color of the crystal was changed from colorless to dark red. In contrast, annealing of the as-grown crystal in Cd vapor did not remove zinc vacancies and did not cause any significant change of green luminescence nor change in coloration.

Positron annihilation spectroscopy investigation of vacancy defects in neutron-irradiated 3 C -SiC

DOE PAGES

Hu, Xunxiang; Koyanagi, Takaaki; Katoh, Yutai; ...

2017-03-10

We described positron annihilation spectroscopy characterization results for neutron-irradiated 3 C -SiC, with a specific focus on explaining the size and character of vacancy clusters as a complement to the current understanding of the neutron irradiation response of 3 C -SiC. Positron annihilation lifetime spectroscopy was used to capture the irradiation temperature and dose dependence of vacancy defects in 3 C -SiC following neutron irradiation from 0.01 to 31 dpa in the temperature range from 380C °to 790C .° The neutral and negatively charged vacancy clusters were identified and quantified. The results suggest that the vacancy defects that were measuredmore » by positron annihilation spectroscopy technique contribute very little to the transient swelling of SiC. Additionally, we used coincidence Doppler broadening measurement to investigate the chemical identity surrounding the positron trapping sites.Finally, we found that silicon vacancy-related defects dominate in the studied materials and the production of the antisite defect C Si may result in an increase in the probability of positron annihilation with silicon core electrons.« less

Kinetic Monte Carlo Investigation of the Effects of Vacancy Pairing on Oxygen Diffusivity in Yttria-Stabilized Zirconia

NASA Technical Reports Server (NTRS)

Good, Brian S.

2011-01-01

Yttria-stabilized zirconia s high oxygen diffusivity and corresponding high ionic conductivity, and its structural stability over a broad range of temperatures, have made the material of interest for use in a number of applications, for example, as solid electrolytes in fuel cells. At low concentrations, the stabilizing yttria also serves to increase the oxygen diffusivity through the presence of corresponding oxygen vacancies, needed to maintain charge neutrality. At higher yttria concentration, however, diffusivity is impeded by the larger number of relatively high energy migration barriers associated with yttrium cations. In addition, there is evidence that oxygen vacancies preferentially occupy nearest-neighbor sites around either dopant or Zr cations, further affecting vacancy diffusion. We present the results of ab initio calculations that indicate that it is energetically favorable for oxygen vacancies to occupy nearest-neighbor sites adjacent to Y ions, and that the presence of vacancies near either species of cation lowers the migration barriers. Kinetic Monte Carlo results from simulations incorporating this effect are presented and compared with results from simulations in which the effect is not present.

Thermoelectric properties of p-type perovskite compounds LaCoO3 systems containing the A-site vacancy

NASA Astrophysics Data System (ADS)

Anzai, Mayuka; Kawakami, Hiroshi; Saito, Miwa; Yamamura, Hiroshi

2011-05-01

Thermoelectric properties of Sr-doped LaCoO3 system which includes both La1-xSrxCoO3 and La0.95-xSrxsquare0.05CoO3 containing the A-site vacancy were prepared by solid state reaction. The crystal phases of the samples were investigated by X-ray diffraction method. The electrical conductivity, Seebeck coefficient, and thermal conductivity were investigated, focusing the effect of A-site vacancy. Doping of Sr to LaCoO3 improved the electrical conductivity but decreased the seebeck coefficient and increased the thermal conductivity. A-site vacancy of La0.95-xSrxsquare0.05CoO3 system, in comparison with La1-xSrxCoO3 system, increased electrical conductivity, and decreased lattice thermal conductivity. As a result, it was found that the thermoelectric properties of La0.95-xSrxsquare0.05CoO3 containing the A-site vacancy showed the higher values than those of La1-xSrxCoO3. The introduction of A-site vacancy was effective on the improvement of thermoelectric property.

Evaluation of structural vacancies for 1/1-Al-Re-Si approximant crystals by positron annihilation spectroscopy

NASA Astrophysics Data System (ADS)

Yamada, K.; Suzuki, H.; Kitahata, H.; Matsushita, Y.; Nozawa, K.; Komori, F.; Yu, R. S.; Kobayashi, Y.; Ohdaira, T.; Oshima, N.; Suzuki, R.; Takagiwa, Y.; Kimura, K.; Kanazawa, I.

2018-01-01

The size of structural vacancies and structural vacancy density of 1/1-Al-Re-Si approximant crystals with different Re compositions were evaluated by positron annihilation lifetime and Doppler broadening measurements. Incident positrons were found to be trapped at the monovacancy-size open space surrounded by Al atoms. From a previous analysis using the maximum entropy method and Rietveld method, such an open space is shown to correspond to the centre of Al icosahedral clusters, which locates at the vertex and body centre. The structural vacancy density of non-metallic Al73Re17Si10 was larger than that of metallic Al73Re15Si12. The observed difference in the structural vacancy density reflects that in bonding nature and may explain that in the physical properties of the two samples.

Electronic structure and vacancy formation in La(1 - x) B(x) CoO3 (B=Mg,Ca,Ba and x=0.125)

NASA Astrophysics Data System (ADS)

Salawu, Omotayo; Gan, Liyong; Schwingenschlogl, Udo

2015-03-01

The LaCoO3 class of materials is of interest for cathodes of solid oxide fuel cells. Spin-polarized density functional theory is applied to cubic La0.75(Mg/Ca/Ba)0.125CoO3. The effect of this cation doping on the electronic and magnetic properties as well as oxygen vacancy formation energy is studied. Oxygen vacancies with proximity to the dopant are energetically favourable in most cases. We discuss the effect of distortions of the CoO6 octahedron on the electronic structure and the formation energy of oxygen vacancies. The order of formation oxygen is found to be Mg > Ca > Ba. Cation doping incorporates holes to the Co-O network which enhances the oxygen vacancy formation.

Zinc Vacancy Formation and its Effect on the Conductivity of ZnO

NASA Astrophysics Data System (ADS)

Khan, Enamul; Weber, Marc; Langford, Steve; Dickinson, Tom

2010-03-01

Exposing single crystal ZnO to 193-nm ArF excimer laser radiation can produce metallic zinc nanoparticles along the surface. The particle production mechanism appears to involve interstitial-vacancy pair formation in the near-surface bulk. Conductivity measurements made with one probe inside the laser spot and the other outside show evidence for rectifying behavior. Positron annihilation spectroscopy confirms the presence of Zn vacancies. We suggest that Zn vacancies are a possible source of p-type behavior in irradiated ZnO. Quadrupole mass spectroscopy shows that both oxygen and zinc are emitted during irradiation. Electron-hole pair production has previously been invoked to account for particle desorption from ZnO during UV illumination. Our results suggest that preexisting and laser-generated defects play a critical role in particle desorption and Zn vacancy formation.

Defect and adsorbate induced ferromagnetic spin-order in magnesium oxide nanocrystallites

NASA Astrophysics Data System (ADS)

Kumar, Ashok; Kumar, Jitendra; Priya, Shashank

2012-05-01

We report the correlation between d0 ferromagnetism, photoluminescence (PL), and adsorbed hydrogen (H-) species in magnesium oxide (MgO) nanocrystallites. Our study suggests that the oxygen vacancies, namely singly ionized anionic vacancies (F+) and dimers (F22+) induce characteristic photoluminescence and the room-temperature ferromagnetic spin-order. Nanocrystallites with low population of oxygen vacancies have revealed diamagnetic behavior. Intriguingly, on adsorption of hydrogen (H-) species in the MgO nanocrystallites, ferromagnetic behavior was either enhanced (in the case of highly oxygen deficient nanocrystallites) or begun to percolate (in the case of nanocrystallite with low population density of oxygen vacancies).

Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

NASA Astrophysics Data System (ADS)

Saleel, V. P. Saleel Ahammad; Chitra, D.; Veluraja, K.; Eithiraj, R. D.

2018-04-01

Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.

Electrical compensation by Ga vacancies in Ga2O3 thin films

NASA Astrophysics Data System (ADS)

Korhonen, E.; Tuomisto, F.; Gogova, D.; Wagner, G.; Baldini, M.; Galazka, Z.; Schewski, R.; Albrecht, M.

2015-06-01

The authors have applied positron annihilation spectroscopy to study the vacancy defects in undoped and Si-doped Ga2O3 thin films. The results show that Ga vacancies are formed efficiently during metal-organic vapor phase epitaxy growth of Ga2O3 thin films. Their concentrations are high enough to fully account for the electrical compensation of Si doping. This is in clear contrast to another n-type transparent semiconducting oxide In2O3, where recent results show that n-type conductivity is not limited by cation vacancies but by other intrinsic defects such as Oi.

Electronic structures of graphane with vacancies and graphene adsorbed with fluorine atoms

NASA Astrophysics Data System (ADS)

Wu, Bi-Ru; Yang, Chih-Kai

2012-03-01

We investigate the electronic structure of graphane with hydrogen vacancies, which are supposed to occur in the process of hydrogenation of graphene. A variety of configurations is considered and defect states are derived by density functional calculation. We find that a continuous chain-like distribution of hydrogen vacancies will result in conduction of linear dispersion, much like the transport on a superhighway cutting through the jungle of hydrogen. The same conduction also occurs for chain-like vacancies in an otherwise fully fluorine-adsorbed graphene. These results should be very useful in the design of graphene-based electronic circuits.

Oxygen vacancies dependent phase transition of Y2O3 films

NASA Astrophysics Data System (ADS)

Yu, Pengfei; Zhang, Kan; Huang, Hao; Wen, Mao; Li, Quan; Zhang, Wei; Hu, Chaoquan; Zheng, Weitao

2017-07-01

Y2O3 films have great application potential in high-temperature metal matrix composite and nuclear engineering, used as interface diffusion and reaction barrier coating owing to their excellent thermal and chemical stability, high melting point and extremely negative Gibbs formation energy, and thus their structural and mechanical properties at elevated temperature are especially important. Oxygen vacancies exist commonly in yttrium oxide (Y2O3) thin films and act strongly on the phase structure and properties, but oxygen vacancies dependent phase transition at elevated temperature has not been well explored yet. Y2O3 thin films with different oxygen vacancy concentrations have been achieved by reactive sputtering through varying substrate temperature (Ts), in which oxygen vacancies increase monotonously with increasing Ts. For as-deposited Y2O3 films, oxygen vacancies present at high Ts can promote the nucleation of monoclinic phase, meanwhile, high Ts can induce the instability of monoclinic phase. Thus their competition results in forming mixed phases of cubic and monoclinic at high Ts. During vacuum annealing at 1000 °C, a critical oxygen vacancy concentration is observed, below which phase transition from monoclinic to cubic takes place, and above which phase transfer from monoclinic to the oxygen defective phase (ICDD file no. 39-1063), accompanying by stress reversal from compressive to tensile and maintenance of high hardness.

Dual Vacancies: An Effective Strategy Realizing Synergistic Optimization of Thermoelectric Property in BiCuSeO.

PubMed

Li, Zhou; Xiao, Chong; Fan, Shaojuan; Deng, Yu; Zhang, Wenshuai; Ye, Bangjiao; Xie, Yi

2015-05-27

Vacancy is a very important class of phonon scattering center to reduce thermal conductivity for the development of high efficient thermoelectric materials. However, conventional monovacancy may also act as an electron or hole acceptor, thereby modifying the electrical transport properties and even worsening the thermoelectric performance. This issue urges us to create new types of vacancies that scatter phonons effectively while not deteriorating the electrical transport. Herein, taking BiCuSeO as an example, we first reported the successful synergistic optimization of electrical and thermal parameters through Bi/Cu dual vacancies. As expected, as compared to its pristine and monovacancy samples, these dual vacancies further increase the phonon scattering, which results in an ultra low thermal conductivity of 0.37 W m(-1) K(-1) at 750 K. Most importantly, the clear-cut evidence in positron annihilation unambiguously confirms the interlayer charge transfer between these Bi/Cu dual vacancies, which results in the significant increase of electrical conductivity with relatively high Seebeck coefficient. As a result, BiCuSeO with Bi/Cu dual vacancies shows a high ZT value of 0.84 at 750 K, which is superior to that of its native sample and monovacancies-dominant counterparts. These findings undoubtedly elucidate a new strategy and direction for rational design of high performance thermoelectric materials.

Enhanced Photocatalytic Activity of Vacuum-activated TiO2 Induced by Oxygen Vacancies.

PubMed

Dong, Guoyan; Wang, Xin; Chen, Zhiwu; Lu, Zhenya

2018-05-01

TiO 2 (Degussa P25) photocatalysts harboring abundant oxygen vacancies (Vacuum P25) were manufactured using a simple and economic Vacuum deoxidation process. Control experiments showed that temperature and time of vacuum deoxidation had a significant effect on Vacuum P25 photocatalytic activity. After 240 min of visible light illumination, the optimal Vacuum P25 photocatalysts (vacuum deoxidation treated at 330 °C for 3 h) reach as high as 94% and 88% of photodegradation efficiency for rhodamine B (RhB) and tetracycline, respectively, which are around 4.5 and 4.9 times as that of pristine P25. The XPS, PL and EPR analyses indicated that the oxygen vacancies were produced in the Vacuum P25 during the vacuum deoxidation process. The oxygen vacancy states can produce vacancy energy level located below the conduction band minimum, which resulting in the bandgap narrowing, thus extending the photoresponse wavelength range of Vacuum P25. The positron annihilation analysis indicated that the concentrations ratio of bulk and surface oxygen vacancies could be adjusted by changing the vacuum deoxidation temperature and time. Decreasing the ratio of bulk and surface oxygen vacancies was shown to improve photogenerated electron-hole pair separation efficiency, which leads to an obvious enhancement of the visible photocatalytic activities of Vacuum P25. © 2017 The American Society of Photobiology.

Strain coupling of oxygen non-stoichiometry in perovskite thin films

NASA Astrophysics Data System (ADS)

Herklotz, Andreas; Lee, Dongkyu; Guo, Er-Jia; Meyer, Tricia L.; Petrie, Jonathan R.; Lee, Ho Nyung

2017-12-01

The effects of strain and oxygen vacancies on perovskite thin films have been studied in great detail over the past decades and have been treated separately from each other. While epitaxial strain has been realized as a tuning knob to tailor the functional properties of correlated oxides, oxygen vacancies are usually regarded as undesirable and detrimental. In transition metal oxides, oxygen defects strongly modify the properties and functionalities via changes in oxidation states of the transition metals. However, such coupling is not well understood in epitaxial films, but rather deemed as cumbersome or experimental artifact. Only recently it has been recognized that lattice strain and oxygen non-stoichiometry are strongly correlated in a vast number of perovskite systems and that this coupling can be beneficial for information and energy technologies. Recent experimental and theoretical studies have focused on understanding the correlated phenomena between strain and oxygen vacancies for a wide range of perovskite systems. These correlations not only include the direct relationship between elastic strain and the formation energy of oxygen vacancies, but also comprise highly complex interactions such as strain-induced phase transitions due to oxygen vacancy ordering. Therefore, we aim in this review to give a comprehensive overview on the coupling between strain and oxygen vacancies in perovskite oxides and point out the potential applications of the emergent functionalities strongly coupled to oxygen vacancies.

Investigation of hydrogen interaction with defects in zirconia

NASA Astrophysics Data System (ADS)

Melikhova, O.; Kuriplach, J.; Čížek, J.; Procházka, I.; Brauer, G.; Anwand, W.

2010-04-01

Defect studies of a ZrO2 + 9 mol. % Y2O3 single crystal were performed in this work using a high resolution positron lifetime spectroscopy combined with slow positron implantation spectroscopy. In order to elucidate the nature of positron trapping sites observed experimentally, the structural relaxations of several types of vacancy-like defects in zirconia were performed and positron characteristics for them were calculated. Relaxed atomic configurations of studied defects were obtained by means of ab initio pseudopotential method within the supercell approach. Theoretical calculations indicated that neither oxygen vacancies nor their neutral complexes with substitute yttrium atoms are capable of positron trapping. On the other hand, zirconium vacancies are deep positron traps and are most probably responsible for the saturated positron trapping observed in yttria stabilized zirconia single crystals. However, the calculated positron lifetime for zirconium vacancy is apparently longer than the experimental value corresponding to a single-component spectrum measured for the cubic ZrO2 + 9 mol. % Y2O3 single crystal. It was demonstrated that this effect can be explained by hydrogen trapped in zirconium vacancies. On the basis of structure relaxations, we found that zirconium vacancy - hydrogen complexes represent deep positron traps with the calculated lifetime close to the experimental one. In zirconium vacancy - hydrogen complexes the hydrogen atom forms an O-H bond with one of the nearest neighbour oxygen atoms. The calculated bond length is close to 1 Å.

Chemical manipulation of oxygen vacancy and antibacterial activity in ZnO.

PubMed

V, Lakshmi Prasanna; Vijayaraghavan, Rajagopalan

2017-08-01

Pure and doped ZnO (cation and anion doping) compositions have been designed in order to manipulate oxygen vacancy and antibacterial activity of ZnO. In this connection, we have synthesized and characterized micron sized ZnO, N doped micron sized ZnO, nano ZnO, nano Na and La doped ZnO. The intrinsic vacancies in pure ZnO and the vacancies created by N and Na doping in ZnO have been confirmed by X-ray Photoelectron Spectroscopy(XPS) and Photoluminiscence Spectroscopy(PL). Reactive oxygen species (ROS) such as hydroxyl radicals, superoxide radicals and H 2 O 2 responsible for antibacterial activity have been estimated by PL, UV-Vis spectroscopy and KMnO 4 titrations respectively. It was found that nano Na doped ZnO releases highest amount of ROS followed by nano ZnO, micron N doped ZnO while micron ZnO releases the least amount of ROS. The concentration of vacancies follows the same sequence. This illustrates directly the correlation between ROS and oxygen vacancy in well designed pure and doped ZnO. For the first time, material design in terms of cation doping and anion doping to tune oxygen vacancies has been carried out. Interaction energy (E g ), between the bacteria and nanoparticles has been calculated based on Extended Derjaguin-Landau-Verwey-Overbeek (EDLVO) theory and is correlated with antibacterial activity. Copyright © 2017 Elsevier B.V. All rights reserved.

Theoretical study on magnetism induced by H vacancy in isolated Alq3 and Gaq3 molecules

NASA Astrophysics Data System (ADS)

Ju, Lin; Xu, Tongshuai; Zhang, Yongjia; Sun, Li

2017-10-01

The magnetism induced by H vacancy in isolated Alq3 and Gaq3 molecules has been studied based on density functional theory. The isolated stoichiometric Alq3 and Gaq3 molecules are non-magnetic. With an H vacancy, both Alq3 and Gaq3 molecules could show magnetism, which are mainly due to the polarization of the C 2p electrons and the magnetic moments are mainly distributed at most nearby C atoms of H vacancies. This is because the unpaired electron on the C atom appears, when the H atom nearby is removed. Six cases of the H vacancy introduced in the Alq3 and Gaq3 molecules are considered, respectively. By comparing the relative defect formation energy, the V H3 vacancy is most likely to appear in the two kinds of molecules. In addition, for the ground state configuration of isolated Alq3 and Gaq3 molecules with two H vacancies, the energy of the ferromagnetic state is lower than that of the antiferromagnetic state, which means that the ferromagnetic state is stable. The ferromagnetic mechanism can be explained by the Heisenberg direct exchange interaction between two the polarized C atoms. Our work opens a new way to synthesize organic magnetic materials and perfects the theory of organic ferromagnetism by introducing the d 0 ferromagnetism.

Thermodynamic, electronic, and magnetic properties of intrinsic vacancy defects in antiperovskite Ca3SnO

NASA Astrophysics Data System (ADS)

Batool, Javaria; Alay-e-Abbas, Syed Muhammad; Amin, Nasir

2018-04-01

The density functional theory based total energy calculations are performed to examine the effect of charge neutral and fully charged intrinsic vacancy defects on the thermodynamic, electronic, and magnetic properties of Ca3SnO antiperovskite. The chemical stability of Ca3SnO is evaluated with respect to binary compounds CaO, CaSn, and Ca2Sn, and the limits of atomic chemical potentials of Ca, Sn, and O atoms for stable synthesis of Ca3SnO are determined within the generalized gradient approximation parametrization scheme. The electronic properties of the pristine and the non-stoichiometric forms of this compound have been explored and the influence of isolated intrinsic vacancy defects (Ca, Sn, and O) on the structural, bonding, and electronic properties of non-stoichiometric Ca3SnO are analyzed. We also predict the possibility of achieving stable ferromagnetism in non-stoichiometric Ca3SnO by means of charge neutral tin vacancies. From the calculated total energies and the valid ranges of atomic chemical potentials, the formation energetics of intrinsic vacancy defects in Ca3SnO are evaluated for various growth conditions. Our results indicate that the fully charged calcium vacancies are thermodynamically stable under the permissible Sn-rich condition of stable synthesis of Ca3SnO, while tin and oxygen vacancies are found to be stable under the extreme Ca-rich condition.

First-principle calculation on mechanical and thermal properties of B2-NiSc with point defects

NASA Astrophysics Data System (ADS)

Yuan, Zhipeng; Cui, Hongbao; Guo, Xuefeng

2017-01-01

Using the first-principles plane-wave pseudo-potential method based on density functional theory, the effect of vacancy and anti-position defect on the mechanical and thermal properties of B2-NiSc intermetallics were discussed in detail. Several parameters, such as the shear modulus, bulk modulus, modulus of elasticity, C 11-C 11, the Debye temperature and Poisson's ratio, have been calculated to evaluate the effect of vacancy and anti-position defect on the hardness, ductility and thermal properties of B2-NiSc intermetallics. The results show that VNi, ScNi, VSc and NiSc the four point defects all make the crystal hardness decrease and improve plasticity of B2-NiSc intermetallics. The entropy, enthalpy and free energy of VNi, ScNi, VSc and NiSc are monotonously changed as temperature changes. From the perspective of free energy, NiSc is the most stable, while ScNi is the most unstable. Debye temperature of NiSc intermetallics with four different point defects shows VNi, ScNi, VSc and NiSc the four point defects all reduce the stability of B2-NiSc intermetallics. Project supported by the National Natural Science Foundation of China (Nos. 51301063, 51571086) and the Talent Introduction Foundation of Henan Polytechnic University (No. Y-2009).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rajachidambaram, Meena Suhanya; Pandey, Archana; Vilayur Ganapathy, Subramanian

The role of back channel surface chemistry on amorphous zinc tin oxide (ZTO) bottom gate thin film transistors (TFT) have been characterized by positive bias-stress measurements and x-ray photoelectron spectroscopy. Positive bias-stress turn-on voltage shifts for ZTO-TFTs were significantly reduced by passivation of back channel surfaces with self-assembled monolayers of n-hexylphosphonic acid (n-HPA) when compared to ZTO-TFTs with no passivation. These results indicate that adsorption of molecular species on exposed back channel of ZTO-TFTs strongly influence observed turn-on voltage shifts, as opposed to charge injection into the dielectric or trapping due to oxygen vacancies.

Erbium ion implantation into diamond - measurement and modelling of the crystal structure.

PubMed

Cajzl, Jakub; Nekvindová, Pavla; Macková, Anna; Malinský, Petr; Sedmidubský, David; Hušák, Michal; Remeš, Zdeněk; Varga, Marián; Kromka, Alexander; Böttger, Roman; Oswald, Jiří

2017-02-22

Diamond is proposed as an extraordinary material usable in interdisciplinary fields, especially in optics and photonics. In this contribution we focus on the doping of diamond with erbium as an optically active centre. In the theoretical part of the study based on DFT simulations we have developed two Er-doped diamond structural models with 0 to 4 carbon vacancies in the vicinity of the Er atom and performed geometry optimizations by the calculation of cohesive energies and defect formation energies. The theoretical results showed an excellent agreement between the calculated and experimental cohesive energies for the parent diamond. The highest values of cohesive energies and the lowest values of defect formation energies were obtained for models with erbium in the substitutional carbon position with 1 or 3 vacancies in the vicinity of the erbium atom. From the geometry optimization the structural model with 1 vacancy had an octahedral symmetry whereas the model with 3 vacancies had a coordination of 10 forming a trigonal structure with a hexagonal ring. In the experimental part, erbium doped diamond crystal samples were prepared by ion implantation of Er + ions using ion implantation fluences ranging from 1 × 10 14 ions per cm 2 to 5 × 10 15 ions per cm 2 . The experimental results revealed a high degree of diamond structural damage after the ion implantation process reaching up to 69% of disordered atoms in the samples. The prepared Er-doped diamond samples annealed at the temperatures of 400, 600 and 800 °C in a vacuum revealed clear luminescence, where the 〈110〉 cut sample has approximately 6-7 times higher luminescence intensity than the 〈001〉 cut sample with the same ion implantation fluence. The reported results are the first demonstration of the Er luminescence in the single crystal diamond structure for the near-infrared spectral region.

Improved chemical and electrochemical stability of perovskite oxides with less reducible cations at the surface

DOE PAGES

Tsvetkov, Nikolai; Lu, Qiyang; Sun, Lixin; ...

2016-06-13

Segregation and phase separation of aliovalent dopants on perovskite oxide (ABO 3 ) surfaces are detrimental to the performance of energy conversion systems such as solid oxide fuel/electrolysis cells and catalysts for thermochemical H 2 O and CO 2 splitting. One key reason behind the instability of perovskite oxide surfaces is the electrostatic attraction of the negatively charged A-site dopants (for example, Sr La ') by the positively charged oxygen vacancies (Vmore » $$••\\atop{o}$$) enriched at the surface. Here we show that reducing the surface V $$••\\atop{o}$$ concentration improves the oxygen surface exchange kinetics and stability significantly, albeit contrary to the well-established understanding that surface oxygen vacancies facilitate reactions with O 2 molecules. We take La 0.8 Sr 0.2 CoO 3 (LSC) as a model perovskite oxide, and modify its surface with additive cations that are more and less reducible than Co on the B-site of LSC. By using ambient-pressure X-ray absorption and photoelectron spectroscopy, we proved that the dominant role of the less reducible cations is to suppress the enrichment and phase separation of Sr while reducing the concentration of V $$••\\atop{o}$$ and making the LSC more oxidized at its surface. Consequently, we found that these less reducible cations significantly improve stability, with up to 30 times faster oxygen exchange kinetics after 54 h in air at 530 °C achieved by Hf addition onto LSC. Finally, the results revealed a 'volcano' relation between the oxygen exchange kinetics and the oxygen vacancy formation enthalpy of the binary oxides of the additive cations. This volcano relation highlights the existence of an optimum surface oxygen vacancy concentration that balances the gain in oxygen exchange kinetics and the chemical stability loss.« less

Improved chemical and electrochemical stability of perovskite oxides with less reducible cations at the surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsvetkov, Nikolai; Lu, Qiyang; Sun, Lixin

Segregation and phase separation of aliovalent dopants on perovskite oxide (ABO 3 ) surfaces are detrimental to the performance of energy conversion systems such as solid oxide fuel/electrolysis cells and catalysts for thermochemical H 2 O and CO 2 splitting. One key reason behind the instability of perovskite oxide surfaces is the electrostatic attraction of the negatively charged A-site dopants (for example, Sr La ') by the positively charged oxygen vacancies (Vmore » $$••\\atop{o}$$) enriched at the surface. Here we show that reducing the surface V $$••\\atop{o}$$ concentration improves the oxygen surface exchange kinetics and stability significantly, albeit contrary to the well-established understanding that surface oxygen vacancies facilitate reactions with O 2 molecules. We take La 0.8 Sr 0.2 CoO 3 (LSC) as a model perovskite oxide, and modify its surface with additive cations that are more and less reducible than Co on the B-site of LSC. By using ambient-pressure X-ray absorption and photoelectron spectroscopy, we proved that the dominant role of the less reducible cations is to suppress the enrichment and phase separation of Sr while reducing the concentration of V $$••\\atop{o}$$ and making the LSC more oxidized at its surface. Consequently, we found that these less reducible cations significantly improve stability, with up to 30 times faster oxygen exchange kinetics after 54 h in air at 530 °C achieved by Hf addition onto LSC. Finally, the results revealed a 'volcano' relation between the oxygen exchange kinetics and the oxygen vacancy formation enthalpy of the binary oxides of the additive cations. This volcano relation highlights the existence of an optimum surface oxygen vacancy concentration that balances the gain in oxygen exchange kinetics and the chemical stability loss.« less

Defect identification in semiconductors with positron annihilation: experiment and theory

NASA Astrophysics Data System (ADS)

Tuomisto, Filip

2015-03-01

Positron annihilation spectroscopy is a very powerful technique for the detection, identification and quantification of vacancy-type defects in semiconductors. In the past decades, it has been used to reveal the relationship between opto-electronic properties and specific defects in a wide variety of materials - examples include parasitic yellow luminescence in GaN, dominant acceptor defects in ZnO and broad-band absorption causing brown coloration in natural diamond. In typical binary compound semiconductors, the selective sensitivity of the technique is rather strongly limited to cation vacancies that possess significant open volume and suitable charge (negative of neutral). On the other hand, oxygen vacancies in oxide semiconductors are a widely debated topic. The properties attributed to oxygen vacancies include the inherent n-type conduction, poor p-type dopability, coloration (absorption), deep level luminescence and non-radiative recombination, while the only direct experimental evidence of their existence has been obtained on the crystal surface. We will present recent advances in combining state-of-the-art positron annihilation experiments and ab initio computational approaches. The latter can be used to model both the positron lifetime and the electron-positron momentum distribution - quantities that can be directly compared with experimental results. We have applied these methods to study vacancy-type defects in III-nitride semiconductors (GaN, AlN, InN) and oxides such as ZnO, SnO2, In2O3andGa2O3. We will show that cation-vacancy-related defects are important compensating centers in all these materials when they are n-type. In addition, we will show that anion (N, O) vacancies can be detected when they appear as complexes with cation vacancies.

Fast nanoscale addressability of nitrogen-vacancy spins via coupling to a dynamic ferromagnetic vortex

PubMed Central

Wolf, M. S.; Badea, R.; Berezovsky, J.

2016-01-01

The core of a ferromagnetic vortex domain creates a strong, localized magnetic field, which can be manipulated on nanosecond timescales, providing a platform for addressing and controlling individual nitrogen-vacancy centre spins in diamond at room temperature, with nanometre-scale resolution. Here, we show that the ferromagnetic vortex can be driven into proximity with a nitrogen-vacancy defect using small applied magnetic fields, inducing significant nitrogen-vacancy spin splitting. We also find that the magnetic field gradient produced by the vortex is sufficient to address spins separated by nanometre-length scales. By applying a microwave-frequency magnetic field, we drive both the vortex and the nitrogen-vacancy spins, resulting in enhanced coherent rotation of the spin state. Finally, we demonstrate that by driving the vortex on fast timescales, sequential addressing and coherent manipulation of spins is possible on ∼100 ns timescales. PMID:27296550

OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE IN TUNGSTEN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2015-04-16

We used our recently developed lattice-based object kinetic Monte Carlo code; KSOME [1] to carryout simulations of radiation damage in bulk tungsten at temperatures of 300, and 2050 K for various dose rates. Displacement cascades generated from molecular dynamics (MD) simulations for PKA energies at 60, 75 and 100 keV provided residual point defect distributions. It was found that the number density of vacancies in the simulation box does not change with dose rate while the number density of vacancy clusters slightly decreases with dose rate indicating that bigger clusters are formed at larger dose rates. At 300 K, althoughmore » the average vacancy cluster size increases slightly, the vast majority of vacancies exist as mono-vacancies. At 2050 K no accumulation of defects was observed during irradiation over a wide range of dose rates for all PKA energies studied in this work.« less

Simulations of Xe and U diffusion in UO2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andersson, Anders D.; Vyas, Shyam; Tonks, Michael R.

2012-09-10

Diffusion of xenon (Xe) and uranium (U) in UO{sub 2} is controlled by vacancy mechanisms and under irradiation the formation of mobile vacancy clusters is important. Based on the vacancy and cluster diffusion mechanisms established from density functional theory (DFT) calculations, we derive continuum thermodynamic and diffusion models for Xe and U in UO{sub 2}. In order to capture the effects of irradiation, vacancies (Va) are explicitly coupled to the Xe and U dynamics. Segregation of defects to grain boundaries in UO{sub 2} is described by combining the bulk diffusion model with models of the interaction between Xe atoms andmore » vacancies with grain boundaries, which were derived from atomistic calculations. The diffusion and segregation models were implemented in the MOOSE-Bison-Marmot (MBM) finite element (FEM) framework and the Xe/U redistribution was simulated for a few simple microstructures.« less

Efficient creation of dipolar coupled nitrogen-vacancy spin qubits in diamond

NASA Astrophysics Data System (ADS)

Jakobi, I.; Momenzadeh, S. A.; Fávaro de Oliveira, F.; Michl, J.; Ziem, F.; Schreck, M.; Neumann, P.; Denisenko, A.; Wrachtrup, J.

2016-09-01

Coherently coupled pairs or multimers of nitrogen-vacancy defect electron spins in diamond have many promising applications especially in quantum information processing (QIP) but also in nanoscale sensing applications. Scalable registers of spin qubits are essential to the progress of QIP. Ion implantation is the only known technique able to produce defect pairs close enough to allow spin coupling via dipolar interaction. Although several competing methods have been proposed to increase the resulting resolution of ion implantation, the reliable creation of working registers is still to be demonstrated. The current limitation are residual radiation-induced defects, resulting in degraded qubit performance as trade-off for positioning accuracy. Here we present an optimized estimation of nanomask implantation parameters that are most likely to produce interacting qubits under standard conditions. We apply our findings to a well-established technique, namely masks written in electron-beam lithography, to create coupled defect pairs with a reasonable probability. Furthermore, we investigate the scaling behavior and necessary improvements to efficiently engineer interacting spin architectures.

The energy and stability of helium-related cluster in nickel: A study of molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Gong, Hengfeng; Wang, Chengbin; Zhang, Wei; Xu, Jian; Huai, Ping; Deng, Huiqiu; Hu, Wangyu

2016-02-01

Using molecular dynamics simulation, we investigated the energy and stability of helium-related cluster in nickel. All the binding energies of the He-related clusters are demonstrated to be positive and increase with the cluster sizes. Due to the pre-existed self-interstitial nickel atom, the trapping capability of vacancy to defects becomes weak. Besides, the minimum energy configurations of He-related clusters exhibit the very high symmetry in the local atomistic environment. And for the HeN and HeNV1SIA1 clusters, the average length of He-He bonds shortens, but it elongates for the HeNV1 clusters with helium cluster sizes. The helium-to-vacancy ratio plays a decisive role on the binding energies of HeNVM cluster. These results can provide some excellent clues to insight the initial stage of helium bubbles nucleation and growth in the Ni-based alloys for the Generation-IV Molten Salt Reactor.

Degradation of Leakage Currents in Solid Tantalum Capacitors Under Steady-State Bias Conditions

NASA Technical Reports Server (NTRS)

Teverovsky, Alexander A.

2010-01-01

Degradation of leakage currents in various types of solid tantalum capacitors under steady-state bias conditions was investigated at temperatures from 105 oC to 170 oC and voltages up to two times the rated voltage. Variations of leakage currents with time under highly accelerated life testing (HALT) and annealing, thermally stimulated depolarization currents, and I-V characteristics were measured to understand the conduction mechanism and the reason for current degradation. During HALT the currents increase gradually up to three orders of magnitude in some cases, and then stabilize with time. This degradation is reversible and annealing can restore the initial levels of leakage currents. The results are attributed to migration of positively charged oxygen vacancies in tantalum pentoxide films that diminish the Schottky barrier at the MnO2/Ta2O5 interface and increase electron injection. A simple model allows for estimation of concentration and mobility of oxygen vacancies based on the level of current degradation.

Substitutional Cd and Cd-Oxygen Vacancy Complexes in ZrO2 and Ce-doped ZrO_2

NASA Astrophysics Data System (ADS)

Zacate, Matthew O.; Karapetrova, E.; Platzer, R.; Gardner, J. A.; Evenson, W. E.; Sommers, J. A.

1996-03-01

We are using Perturbed Angular Correlation Spectroscopy (PAC) to study oxygen vacancy (V_O) dynamics in tetragonal ZrO2 and Ce-doped ZrO_2. PAC requires a radioactive probe atom, Cd in this study, which sits substitutionally for a Zr ion. Cd is doubly-negatively charged relative to the lattice and attracts doubly-positively charged V_Os. Pure tetragonal zirconia exists only above 950 ^circC and in this temperature range, the V_Os are very mobile. Above 950 ^circC we observe V_Os rapidly hopping about the Cd allowing us to determine the VO concentration and the trapping energy. We have been Ce-doping to stabilize the tetragonal phase to lower temperature to determine the electric field gradient the Cd experiences due to a stationary V_O. As a consequence of the Ce-doping, we observe a local lattice distortion about the Cd which increases with Ce-doping.

Atomic origins of water-vapour-promoted alloy oxidation

NASA Astrophysics Data System (ADS)

Luo, Langli; Su, Mao; Yan, Pengfei; Zou, Lianfeng; Schreiber, Daniel K.; Baer, Donald R.; Zhu, Zihua; Zhou, Guangwen; Wang, Yanting; Bruemmer, Stephen M.; Xu, Zhijie; Wang, Chongmin

2018-06-01

The presence of water vapour, intentional or unavoidable, is crucial to many materials applications, such as in steam generators, turbine engines, fuel cells, catalysts and corrosion1-4. Phenomenologically, water vapour has been noted to accelerate oxidation of metals and alloys5,6. However, the atomistic mechanisms behind such oxidation remain elusive. Through direct in situ atomic-scale transmission electron microscopy observations and density functional theory calculations, we reveal that water-vapour-enhanced oxidation of a nickel-chromium alloy is associated with proton-dissolution-promoted formation, migration, and clustering of both cation and anion vacancies. Protons derived from water dissociation can occupy interstitial positions in the oxide lattice, consequently lowering vacancy formation energy and decreasing the diffusion barrier of both cations and anions, which leads to enhanced oxidation in moist environments at elevated temperatures. This work provides insights into water-vapour-enhanced alloy oxidation and has significant implications in other material and chemical processes involving water vapour, such as corrosion, heterogeneous catalysis and ionic conduction.

Quantifying point defects in Cu 2 ZnSn(S,Se) 4 thin films using resonant x-ray diffraction

DOE PAGES

Stone, Kevin H.; Christensen, Steven T.; Harvey, Steven P.; ...

2016-10-17

Cu 2ZnSn(S,Se)4 is an interesting, earth abundant photovoltaic material, but has suffered from low open circuit voltage. To better understand the film structure, we have measured resonant x-ray diffraction across the Cu and Zn K-edges for the device quality thin films of Cu 2ZnSnS4 (8.6% efficiency) and Cu 2ZnSn(S,Se)4 (3.5% efficiency). This approach allows for the confirmation of the underlying kesterite structure and quantification of the concentration of point defects and vacancies on the Cu, Zn, and Sn sublattices. Rietveld refinement of powder diffraction data collected at multiple energies is used to determine that there exists a high level ofmore » Cu Zn and Zn Cu defects on the 2c and 2d Wyckoff positions. We observe a significantly lower concentration of Zn Sn defects and Cu or Zn vacancies.« less

Electromechanical control of nitrogen-vacancy defect emission using graphene NEMS

PubMed Central

Reserbat-Plantey, Antoine; Schädler, Kevin G.; Gaudreau, Louis; Navickaite, Gabriele; Güttinger, Johannes; Chang, Darrick; Toninelli, Costanza; Bachtold, Adrian; Koppens, Frank H. L.

2016-01-01

Despite recent progress in nano-optomechanics, active control of optical fields at the nanoscale has not been achieved with an on-chip nano-electromechanical system (NEMS) thus far. Here we present a new type of hybrid system, consisting of an on-chip graphene NEMS suspended a few tens of nanometres above nitrogen-vacancy centres (NVCs), which are stable single-photon emitters embedded in nanodiamonds. Electromechanical control of the photons emitted by the NVC is provided by electrostatic tuning of the graphene NEMS position, which is transduced to a modulation of NVC emission intensity. The optomechanical coupling between the graphene displacement and the NVC emission is based on near-field dipole–dipole interaction. This class of optomechanical coupling increases strongly for smaller distances, making it suitable for nanoscale devices. These achievements hold promise for selective control of emitter arrays on-chip, optical spectroscopy of individual nano-objects, integrated optomechanical information processing and open new avenues towards quantum optomechanics. PMID:26742541

Extended and Point Defects in Diamond Studied with the Aid of Various Forms of Microscopy.

PubMed

Steeds; Charles; Gilmore; Butler

2000-07-01

It is shown that star disclinations can be a significant source of stress in chemical vapor deposited (CVD) diamond. This purely geometrical origin contrasts with other sources of stress that have been proposed previously. The effectiveness is demonstrated of the use of electron irradiation using a transmission electron microscope (TEM) to displace atoms from their equilibrium sites to investigate intrinsic defects and impurities in CVD diamond. After irradiation, the samples are studied by low temperature photoluminescence microscopy using UV or blue laser illumination. Results are given that are interpreted as arising from isolated <100> split self-interstitials and positively charged single vacancies. Negatively charged single vacancies can also be revealed by this technique. Nitrogen and boron impurities may also be studied similarly. In addition, a newly developed liquid gallium source scanned ion beam mass spectrometry (SIMS) instrument has been used to map out the B distribution in B doped CVD diamond specimens. The results are supported by micro-Raman spectroscopy.

Acetone-Assisted Oxygen Vacancy Diffusion on TiO2(110)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xia, Yaobiao; Zhang, Bo; Ye, Jingyun

2012-10-18

We have studied the dynamic relationship between acetone and bridge-bonded oxygen (Ob) vacancy (VO) defect sites on the TiO2(110)-1 × 1 surface using scanning tunneling microscopy (STM) and density function theory (DFT) calculations. We report an adsorbate-assisted VO diffusion mechanism. The STM images taken at 300 K show that acetone preferably adsorbs on the VO site and is mobile. The sequential isothermal STM images directly show that the mobile acetone effectively migrates the position of VO by a combination of two acetone diffusion channels: one is the diffusion along the Ob row and moving as an alkyl group, which healsmore » the initial VO; another is the diffusion from the Ob row to the fivecoordinated Ti4+ row and then moving along the Ti4+ row as an acetone, which leaves a VO behind. The calculated acetone diffusion barriers for the two channels are comparable and agree with experimental results.« less

From MEMRISTOR to MEMImpedance device

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wakrim, T.; Univ. Grenoble Alpes, G2Elab, F-38000 Grenoble; Vallée, C., E-mail: christophe.vallee@cea.fr

2016-02-01

The behavior of the capacitance switching of HfO{sub 2} Resistive non-volatile Memories is investigated in view of realizing a MEMImpedance (MEM-Z) device. In such a Metal Insulator Metal structure, the impedance value can be tuned by the adjustment of both resistance and capacitance values. We observe a strong variation of capacitance from positive to negative values in a single layer Metal Insulator Metal device made of HfO{sub 2} deposited by Atomic Layer Deposition, but unfortunately no memory effect is observed. However, in the case of a two layer structure, a device has been obtained with a memory effect where bothmore » resistance and capacitance values can be tuned simultaneously, with a variation of capacitance down to negative values to get an inductive behavior. Negative capacitance values are observed for voltage values near SET voltage. A schematic model based on shaped oxygen vacancy density is proposed to account for this capacitance variation. The oxygen vacancies can be either isolated or connected in the bulk of the oxide.« less

Electronic and crystal structure changes induced by in-plane oxygen vacancies in multiferroic YMnO 3

DOE PAGES

Cheng, Shaobo; Meng, Qingping; Li, Mengli; ...

2016-02-08

Here, the widely spread oxygen vacancies (V O) in multiferroic materials can strongly affect their physical properties. However, their exact influence has rarely been identified in hexagonal manganites. Here, with the combined use of transmission electron microscopy (TEM) and first-principles calculations, we have systematically studied the electronic and crystal structure modifications induced by V O located at the same Mn atomic plane (in-plane V O). Our TEM experiments reveal that the easily formed in-plane V O not only influence the electronic structure of YMnO 3 but alter the in-plane Wyckoff positions of Mn ions, which may subsequently affect the intraplanemore » and interplane exchange interaction of Mn ions. The ferroelectricity is also impaired due to the introduction of V O. Further calculations confirm these electronic and structural changes and modifications. Our results indicate that the electronic and crystal structure of YMnO 3 can be manipulated by the creation of V O.« less

Atomic origins of water-vapour-promoted alloy oxidation.

PubMed

Luo, Langli; Su, Mao; Yan, Pengfei; Zou, Lianfeng; Schreiber, Daniel K; Baer, Donald R; Zhu, Zihua; Zhou, Guangwen; Wang, Yanting; Bruemmer, Stephen M; Xu, Zhijie; Wang, Chongmin

2018-06-01

The presence of water vapour, intentional or unavoidable, is crucial to many materials applications, such as in steam generators, turbine engines, fuel cells, catalysts and corrosion 1-4 . Phenomenologically, water vapour has been noted to accelerate oxidation of metals and alloys 5,6 . However, the atomistic mechanisms behind such oxidation remain elusive. Through direct in situ atomic-scale transmission electron microscopy observations and density functional theory calculations, we reveal that water-vapour-enhanced oxidation of a nickel-chromium alloy is associated with proton-dissolution-promoted formation, migration, and clustering of both cation and anion vacancies. Protons derived from water dissociation can occupy interstitial positions in the oxide lattice, consequently lowering vacancy formation energy and decreasing the diffusion barrier of both cations and anions, which leads to enhanced oxidation in moist environments at elevated temperatures. This work provides insights into water-vapour-enhanced alloy oxidation and has significant implications in other material and chemical processes involving water vapour, such as corrosion, heterogeneous catalysis and ionic conduction.

Insulating ferromagnetic oxide films: the controlling role of oxygen vacancy ordering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salafranca Laforga, Juan I; Salafranca, Juan; Biskup, Nevenko

2014-01-01

The origin of ferromagnetism in strained epitaxial LaCoO3 films has been a long-standing mystery. Here, we combine atomically resolved Z-contrast imaging, electron-energy-loss spectroscopy, and density-functional calculations to demonstrate that, in epitaxial LaCoO3 films, oxygen-vacancy superstructures release strain, control the film s electronic properties, and produce the observed ferromagnetism via the excess electrons in the Co d states. Although oxygen vacancies typically dope a material n-type, we find that ordered vacancies induce Peierls-like minigaps which, combined with strain relaxation, trigger a nonlinear rupture of the energy bands, resulting in insulating behavior.

Insulating Ferromagnetic LaCoO3-δ Films: A Phase Induced by Ordering of Oxygen Vacancies

NASA Astrophysics Data System (ADS)

Biškup, Neven; Salafranca, Juan; Mehta, Virat; Oxley, Mark P.; Suzuki, Yuri; Pennycook, Stephen J.; Pantelides, Sokrates T.; Varela, Maria

2014-02-01

The origin of ferromagnetism in strained epitaxial LaCoO3 films has been a long-standing mystery. Here, we combine atomically resolved Z-contrast imaging, electron-energy-loss spectroscopy, and density-functional calculations to demonstrate that, in epitaxial LaCoO3 films, oxygen-vacancy superstructures release strain, control the film's electronic properties, and produce the observed ferromagnetism via the excess electrons in the Co d states. Although oxygen vacancies typically dope a material n-type, we find that ordered vacancies induce Peierls-like minigaps which, combined with strain relaxation, trigger a nonlinear rupture of the energy bands, resulting in insulating behavior.

Effects of impurity doping on ionic conductivity and polarization phenomenon in TlBr

NASA Astrophysics Data System (ADS)

Du, Mao-Hua

2013-02-01

Ionic conductivity due to vacancy diffusion and the resulting polarization phenomenon are major challenges to the development of TlBr radiation detector. It had been proposed that impurity doping of TlBr can suppress the ionic conductivity because the impurities can getter vacancies to form neutral complexes. This paper shows that the isolated vacancies can maintain their equilibrium concentrations even at room temperature, rendering any gettering methods ineffective. The main effect of doping is to change the Fermi level and consequently the vacancy concentration. The minimal ionic conductivity is reached at the donor concentration of [D+] = 4 × 1016 cm-3.

Cation vacancies in ferroelectric PbTiO3 and Pb(Zr,Ti)O3 : A positron annihilation lifetime spectroscopy study

NASA Astrophysics Data System (ADS)

Keeble, D. J.; Singh, S.; Mackie, R. A.; Morozov, M.; McGuire, S.; Damjanovic, D.

2007-10-01

Positron annihilation lifetime spectroscopy measurements identify A - and B -site cation vacancies in ferroelectric perovskite oxides (ABO3) . Crystal PbTiO3 and ceramic lead zirconium titanate (PZT) were studied and gave consistent values for the lifetime resulting from positron localization at lead vacancies VPb . Positron trapping to B -site vacancies was inferred in PZT. Temperature dependent studies showed that the defect specific trapping rate was higher for VB compared to VPb , consistent with the larger negative charge. Doping PZT with Fe increased the fraction positron trapping to VB compared to VPb -type defects.

Simulation of interdiffusion and voids growth based on cellular automata

NASA Astrophysics Data System (ADS)

Zhang, Fan; Zhang, Boyan; Zhang, Nan; Du, Haishun; Zhang, Xinhong

2017-02-01

In the interdiffusion of two solid-state materials, if the diffusion coefficients of the two materials are not the same, the interface of the two materials will shift to the material with the lower diffusion coefficient. This effect is known as the Kirkendall effect. The Kirkendall effect leads to Kirkendall porosity. The pores act as sinks for vacancies and become voids. In this paper, the movement of the Kirkendall plane at interdiffusion is simulated based on cellular automata. The number of vacancies, the critical radius of voids nucleation and the nucleation rate are analysed. The vacancies diffusion, vacancies aggregation and voids growth are also simulated based on cellular automata.

Observation and control of blinking nitrogen-vacancy centres in discrete nanodiamonds.

PubMed

Bradac, C; Gaebel, T; Naidoo, N; Sellars, M J; Twamley, J; Brown, L J; Barnard, A S; Plakhotnik, T; Zvyagin, A V; Rabeau, J R

2010-05-01

Nitrogen-vacancy colour centres in diamond can undergo strong, spin-sensitive optical transitions under ambient conditions, which makes them attractive for applications in quantum optics, nanoscale magnetometry and biolabelling. Although nitrogen-vacancy centres have been observed in aggregated detonation nanodiamonds and milled nanodiamonds, they have not been observed in very small isolated nanodiamonds. Here, we report the first direct observation of nitrogen-vacancy centres in discrete 5-nm nanodiamonds at room temperature, including evidence for intermittency in the luminescence (blinking) from the nanodiamonds. We also show that it is possible to control this blinking by modifying the surface of the nanodiamonds.

Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

NASA Astrophysics Data System (ADS)

Pogosov, V. V.; Reva, V. I.

2018-04-01

Self-consistent computations of the monovacancy formation energy are performed for Na N , Mg N , and Al N (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and "bubble vacancy blowing" are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.

Mechanisms of electrical isolation in O+ -irradiated ZnO

NASA Astrophysics Data System (ADS)

Zubiaga, A.; Tuomisto, F.; Coleman, V. A.; Tan, H. H.; Jagadish, C.; Koike, K.; Sasa, S.; Inoue, M.; Yano, M.

2008-07-01

We have applied positron annihilation spectroscopy combined with sheet resistance measurements to study the electrical isolation of thin ZnO layers irradiated with 2 MeV O+ ions at various fluences. Our results indicate that Zn vacancies, the dominant defects detected by positrons, are produced in the irradiation at a relatively low rate of about 2000cm-1 when the ion fluence is at most 1015cm-2 and that vacancy clusters are created at higher fluences. The Zn vacancies introduced in the irradiation act as dominant compensating centers and cause the electrical isolation, while the results suggest that the vacancy clusters are electrically inactive.

Effect of ultraprecision polishing techniques on coherence times of shallow nitrogen-vacancy centers in diamond

NASA Astrophysics Data System (ADS)

Braunbeck, G.; Mandal, S.; Touge, M.; Williams, O. A.; Reinhard, F.

2018-05-01

We investigate the correlation between surface roughness and corresponding $T_2$ times of nearsurface nitrogen-vacancy centers (~7 nm/ 5 keV implantation energy) in diamond. For this purpose we compare five different polishing techniques, including both purely mechanical as well as chemical mechanical approaches, two different substrate sources (Diam2tec and Element Six) and two different surface terminations (O- and H-termination) during nitrogen-vacancy forming. All coherence times are measured and compared before and after an oxygen surface treatment at 520 {\\deg}C. We find that the coherence times of shallow nitrogen-vacancy centers are surprisingly independent of surface roughness.

Origin of green luminescence in hydrothermally grown ZnO single crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Čížek, J., E-mail: jakub.cizek@mff.cuni.cz; Hruška, P.; Melikhova, O.

2015-06-22

Combining photoluminescence and positron annihilation studies of hydrothermally grown ZnO crystals with stoichiometry varied by controlled annealing enabled us to clarify the origin of green luminescence. It was found that green luminescence in ZnO has multiple origins and consists of a band at 2.3(1) eV due to recombination of electrons of the conduction band by zinc vacancy acceptors coupled with hydrogen and a band at 2.47(2) eV related to oxygen vacancies. The as-grown ZnO crystals contain zinc vacancies associated with hydrogen and exhibit a green luminescence at 2.3(1) eV. Annealing in Zn vapor removed zinc vacancies and introduced oxygen vacancies.more » This led to disappearance of the green luminescence band at 2.3(1) eV and appearance of a green emission at higher energy of 2.47(2) eV. Moreover, the color of the crystal was changed from colorless to dark red. In contrast, annealing of the as-grown crystal in Cd vapor did not remove zinc vacancies and did not cause any significant change of green luminescence nor change in coloration.« less

Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO 2 –UO 2 solid solutions

DOE PAGES

Liu, B.; Aidhy, D. S.; Zhang, Y.; ...

2014-10-16

The thermodynamic stability and the migration energy barriers of oxygen vacancies in ThO 2 –UO 2 solid solutions are investigated by density functional theory calculations. In pure ThO 2, the formation energy of oxygen vacancy is 7.58 eV and 1.46 eV under O rich and O poor conditions, respectively, while its migration energy barrier is 1.97 eV. The addition of UO 2 into ThO 2 significantly decreases the energetics of formation and migration of the oxygen vacancy. Among the range of UO 2-ThO 2 solid solutions studied in this work, UO 2 exhibits the lowest formation energy (5.99 eV andmore » -0.13 eV under O rich and O poor conditions, respectively) and Th 0.25U0 .75O 2 exhibits the lowest migration energy barrier (~ 1 eV). Moreover, by considering chemical potential, the phase diagram of oxygen vacancy as a function of both temperature and oxygen partial pressure is shown, which could help to gain experimental control over oxygen vacancy concentration.« less

Anisotropic vacancy-mediated phonon mode softening in Sm and Gd doped ceria.

PubMed

Jung, Dong-Hyuk; Lee, Ji-Hwan; Kilic, Mehmet Emin; Soon, Aloysius

2018-04-18

Ceria doped with Sm and Gd (SDC and GDC) has been suggested as a promising candidate for the electrolyte used in solid oxide fuel cells (SOFCs), since it has relatively high oxygen ion conductivity at intermediate temperature. There have been many previous experimental and computational studies to investigate the properties, structure, and effect of vacancies, etc. for SDC and GDC. However, in these previous studies, it is commonly assumed that the interaction between oxygen vacancies is negligible and many focus only on the mono-vacancy system. In addition, the possibility of anisotropic vibrational motion of the oxygen ions around vacancies is often neglected. In this paper, using both first-principle density-functional theory and classical molecular dynamics calculations, we investigate the structural and vibrational properties of the optimized SDC and GDC structures, such as bonding analysis, phonon density-of-state and mean-square-displacement of the oxygen ions. Also, we report the direction-dependent vibrations at the specific frequency of the oxygen ions near the vacancies, activation energies, and diffusion coefficients of SDC and GDC which can extend our understanding of diffusion dynamics in doped ceria-based electrolytes for SOFC applications.

Recombination driven vacancy motion - a mechanism of memristive switching in oxides

NASA Astrophysics Data System (ADS)

Shen, Xiao; Puzyrev, Yevgeniy S.; Pantelides, Sokrates T.

2014-03-01

Wide-band gap oxides with high O deficiencies are attractive memristive materials for applications. However, the details of the defect dynamics remain elusive, especially regarding what drives the defect motion to form the conducting state. While the external field is often cited as the driving force, we report an investigation of memristive switching in polycrystalline ZnO and propose a new mechanism. Using results from density functional theory calculations, we show that the motion of O vacancies during switching to the conductive state is not driven by the electric field, but by recombination of carriers at these vacancies, which transfers energy to the defects and greatly enhances their diffusion. Such mechanism originates from the large structural change of O vacancies upon capturing electrons. In addition, contrary to the hypothesis that memristive switching in polycrystalline materials is facilitated by the defect motion along the grain boundary (GB), we show in our system the vacancies move perpendicular to the GB, attaching and detaching from it during the switching process. We call it recombination driven vacancy breathing. This work is supported by NSF Grant DMR-1207241 and NSF XSEDE grant DMR-130121.

Vacancy-induced initial decomposition of condensed phase NTO via bimolecular hydrogen transfer mechanisms at high pressure: a DFT-D study.

PubMed

Liu, Zhichao; Wu, Qiong; Zhu, Weihua; Xiao, Heming

2015-04-28

Density functional theory with dispersion-correction (DFT-D) was employed to study the effects of vacancy and pressure on the structure and initial decomposition of crystalline 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (β-NTO), a high-energy insensitive explosive. A comparative analysis of the chemical behaviors of NTO in the ideal bulk crystal and vacancy-containing crystals under applied hydrostatic compression was considered. Our calculated formation energy, vacancy interaction energy, electron density difference, and frontier orbitals reveal that the stability of NTO can be effectively manipulated by changing the molecular environment. Bimolecular hydrogen transfer is suggested to be a potential initial chemical reaction in the vacancy-containing NTO solid at 50 GPa, which is prior to the C-NO2 bond dissociation as its initiation decomposition in the gas phase. The vacancy defects introduced into the ideal bulk NTO crystal can produce a localized site, where the initiation decomposition is preferentially accelerated and then promotes further decompositions. Our results may shed some light on the influence of the molecular environments on the initial pathways in molecular explosives.

Impact of Nb vacancies and p-type doping of the NbCoSn-NbCoSb half-Heusler thermoelectrics.

PubMed

Ferluccio, Daniella A; Smith, Ronald I; Buckman, Jim; Bos, Jan-Willem G

2018-02-07

The half-Heuslers NbCoSn and NbCoSb have promising thermoelectric properties. Here, an investigation of the NbCo 1+y Sn 1-z Sb z (y = 0, 0.05; 0 ≤ z ≤ 1) solid-solution is presented. In addition, the p-type doping of NbCoSn using Ti and Zr substitution is investigated. Rietveld analysis reveals the gradual creation of Nb vacancies to compensate for the n-type doping caused by the substitution of Sb in NbCoSn. This leads to a similar valence electron count (∼18.25) for the NbCo 1+y Sn 1-z Sb z samples (z > 0). Mass fluctuation disorder due to the Nb vacancies strongly decreases the lattice thermal conductivity from 10 W m -1 K -1 (z = 0) to 4.5 W m -1 K -1 (z = 0.5, 1). This is accompanied by a transition to degenerate semiconducting behaviour leading to large power factors, S 2 /ρ = 2.5-3 mW m -1 K -2 and figures of merit, ZT = 0.25-0.33 at 773 K. Ti and Zr can be used to achieve positive Seebeck values, e.g. S = +150 μV K -1 for 20% Zr at 773 K. However, the electrical resistivity, ρ 323K = 27-35 mΩ cm, remains too large for these materials to be considered useful p-type materials.

Effect of surface oxygen vacancy sites on ethanol synthesis from acetic acid hydrogenation on a defective In2O3(110) surface.

PubMed

Lyu, Huisheng; Liu, Jiatao; Chen, Yifei; Li, Guiming; Jiang, Haoxi; Zhang, Minhua

2018-03-07

Developing a new type of low-cost and high-efficiency non-noble metal catalyst is beneficial for industrially massive synthesis of alcohols from carboxylic acids which can be obtained from renewable biomass. In this work, the effect of active oxygen vacancies on ethanol synthesis from acetic acid hydrogenation over defective In 2 O 3 (110) surfaces has been studied using periodic density functional theory (DFT) calculations. The relative stabilities of six surface oxygen vacancies from O v1 to O v6 on the In 2 O 3 (110) surface were compared. D1 and D4 surfaces with respective O v1 and O v4 oxygen vacancies were chosen to map out the reaction paths from acetic acid to ethanol. A reaction cycle mechanism between the perfect and defective states of the In 2 O 3 surface was found to catalyze the formation of ethanol from acetic acid hydrogenation. By H 2 reduction the oxygen vacancies on the In 2 O 3 surface play key roles in promoting CH 3 COO* hydrogenation and C-O bond breaking in acetic acid hydrogenation. The acetic acid, in turn, benefits the creation of oxygen vacancies, while the C-O bond breaking of acetic acid refills the oxygen vacancy and, thereby, sustains the catalytic cycle. The In 2 O 3 based catalysts were shown to be advantageous over traditional noble metal catalysts in this paper by theoretical analysis.

Oxygen vacancy formation characteristics in the bulk and across different surface terminations of La (1₋x)Sr xFe (1₋y)Co yO (3₋δ) perovskite oxides for CO 2 conversion

DOE PAGES

Maiti, Debtanu; Daza, Yolanda A.; Yung, Matthew M.; ...

2016-03-07

Density functional theory (DFT) based investigation of two parameters of prime interest -- oxygen vacancy and surface terminations along (100) and (110) planes -- has been conducted for La (1-x)Sr xFe(1-y)Co yO (3-more » $$\\delta$$) perovskite oxides in view of their application towards thermochemical carbon dioxide conversion reactions. The bulk oxygen vacancy formation energies for these mixed perovskite oxides are found to increase with increasing lanthanum and iron contents in the 'A' site and 'B' site, respectively. Surface terminations along (100) and (110) crystal planes are studied to probe their stability and their capabilities to accommodate surface oxygen vacancies. Amongst the various terminations, the oxygen-rich (110) surface and strontium-rich (100) surface are the most stable, while transition metal-rich terminations along (100) revealed preference towards the production of oxygen vacancies. The carbon dioxide adsorption strength, a key descriptor for CO 2 conversion reactions, is found to increase on oxygen vacant surfaces thus establishing the importance of oxygen vacancies in CO 2 conversion reactions. Amongst all the surface terminations, the lanthanum-oxygen terminated surface exhibited the strongest CO 2 adsorption strength. Finally, the theoretical prediction of the oxygen vacancy trends and the stability of the samples were corroborated by the temperature-programmed reduction and oxidation reactions and in situ XRD crystallography.« less

Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen

NASA Astrophysics Data System (ADS)

Nieman, Reed; Das, Anita; Aquino, Adélia J. A.; Amorim, Rodrigo G.; Machado, Francisco B. C.; Lischka, Hans

2017-01-01

Graphene is regarded as one of the most promising materials for nanoelectronics applications. Defects play an important role in modulating its electronic properties and also enhance its chemical reactivity. In this work the reactivity of single vacancies (SV) and double vacancies (DV) in reaction with a hydrogen atom Hr is studied. Because of the complicated open shell electronic structures of these defects due to dangling bonds, multireference configuration interaction (MRCI) methods are being used in combination with a previously developed defect model based on pyrene. Comparison of the stability of products derived from Csbnd Hr bond formation with different carbon atoms of the different polyaromatic hydrocarbons is made. In the single vacancy case the most stable structure is the one where the incoming hydrogen is bound to the carbon atom carrying the dangling bond. However, stable Csbnd Hr bonded structures are also observed in the five-membered ring of the single vacancy. In the double vacancy, most stable bonding of the reactant Hr atom is found in the five-membered rings. In total, Csbnd Hr bonds, corresponding to local energy minimum structures, are formed with all carbon atoms in the different defect systems and the pyrene itself. Reaction profiles for the four lowest electronic states show in the case of a single vacancy a complex picture of curve crossings and avoided crossings which will give rise to a complex nonadiabatic reaction dynamics involving several electronic states.

Enhancing forest nursery education: Input from the 2007 Joint Meeting of the Western Forest and Conservation Nursery Association and Forest Nursery Association of British Coumbia

Treesearch

Anthony S. Davis

2008-01-01

Concern has been noted over the lack of qualified applicants for vacancies in forest nursery positions. The University of Idaho Center for Forest Nursery and Seedling Research is uniquely qualified to address the issue of training given its faculty, staff, and resources. The keystone resource in this regard is the Franklin H. Pitkin Forest Nursery, a seedling...

Analysis of Electrical Transport and Noise Mechanisms in Amorphous Silicon

DTIC Science & Technology

2015-11-23

and Skhlovskii [9] considered the long range Coulomb interaction and found that it reduces the DOS to zero at the Fermi level, thereby creating a so...called “ Coulomb gap (CG)” at low enough temperatures. This form of hopping conductivity results when an electron migrates from one site to another...site leaving a positively charged vacancy. For hopping to occur, the electron must have sufficient energy to overcome this Coulomb interaction

A Non-Linear Model for Elastic Dielectric Crystals with Mobile Vacancies

DTIC Science & Technology

2009-07-01

crystals, vacancies typically carry an electric charge [18,37]. Such charged vacancies notably influence dielectric properties and elec- trical loss...characteristics of capacitors, oscillators, and tunable fil- ters [19], for example those comprised of perovskite ceramic crystals such as barium titanate...thermomechanical and thermoelectrical couplings, respectively, and the final term capturing non-mechanical sources of heat energy. 3.3. Representative free energy

Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism

NASA Astrophysics Data System (ADS)

Carey, John J.; Nolan, Michael

2017-10-01

Modification of metal oxides with dopants that have a stable oxidation in their parent oxides which is higher than the host system is expected to introduce extra electrons into the material to improve carrier mobility. This is essential for applications in catalysis, SOFCs and solar energy materials. Density functional theory calculations are used to investigate the change in electronic and geometric structure of chromium (III) oxide by higher valence dopants, namely; Ce, Ti, V and Zr. For single metal doping, we find that the dopants with variable oxidation states, Ce, Ti and V, adopt a valence state of  +3, while Zr dopant has a  +4 oxidation state and reduces a neighbouring Cr cation. Chromium vacancy formation is greatly enhanced for all dopants, and favoured over oxygen vacancy formation. The Cr vacancies generate holes which oxidise Ce, Ti and V from  +3 to  +4, while also oxidising lattice oxygen sites. For Zr doping, the generated holes oxidise the reduced Cr2+ cation back to Cr3+ and also two lattice oxygen atoms. Three metal atoms in the bulk lattice facilitate spontaneous Cr vacancy from charge compensation. A non-classical compensation mechanism is observed for Ce, Ti and V; all three metals are oxidised from  +3 to  +4, which explains experimental observations that these metals have a  +4 oxidation state in Cr2O3. Charge compensation of the three Zr metals proceeds by a classical higher valence doping mechanism; the three dopants reduce three Cr cations, which are subsequently charge compensated by a Cr vacancy oxidising three Cr2+ to Cr3+. The compensated structures are the correct ground state electronic structure for these doped systems, and used as a platform to investigate cation/anion vacancy formation. Unlike the single metal doped bulks, preference is now given for oxygen vacancy formation over Cr vacancy formation, indicating that the dopants increase the reducibility of Cr2O3 with Ce doping showing the strongest enhancement. The importance of the correct ground state in determining the formation of defects is emphasised.

Effects of hydration and oxygen vacancy on CO2 adsorption and activation on beta-Ga2O3(100).

PubMed

Pan, Yun-xiang; Liu, Chang-jun; Mei, Donghai; Ge, Qingfeng

2010-04-20

The effects of hydration and oxygen vacancy on CO(2) adsorption on the beta-Ga(2)O(3)(100) surface have been studied using density functional theory slab calculations. Adsorbed CO(2) is activated on the dry perfect beta-Ga(2)O(3)(100) surface, resulting in a carbonate species. This adsorption is slightly endothermic, with an adsorption energy of 0.07 eV. Water is preferably adsorbed molecularly on the dry perfect beta-Ga(2)O(3)(100) surface with an adsorption energy of -0.56 eV, producing a hydrated perfect beta-Ga(2)O(3)(100) surface. Adsorption of CO(2) on the hydrated surface as a carbonate species is also endothermic, with an adsorption energy of 0.14 eV, indicating a slightly repulsive interaction when H(2)O and CO(2) are coadsorbed. The carbonate species on the hydrated perfect surface can be protonated by the coadsorbed H(2)O to a bicarbonate species, making the CO(2) adsorption exothermic, with an adsorption energy of -0.13 eV. The effect of defects on CO(2) adsorption and activation has been examined by creating an oxygen vacancy on the dry beta-Ga(2)O(3)(100) surface. The formation of an oxygen vacancy is endothermic, by 0.34 eV, with respect to a free O(2) molecule in the gas phase. Presence of the oxygen vacancy promoted the adsorption and activation of CO(2). In the most stable CO(2) adsorption configuration on the dry defective beta-Ga(2)O(3)(100) surface with an oxygen vacancy, one of the oxygen atoms of the adsorbed CO(2) occupies the oxygen vacancy site, and the CO(2) adsorption energy is -0.31 eV. Water favors dissociative adsorption at the oxygen vacancy site on the defective surface. This process is spontaneous, with a reaction energy of -0.62 eV. These results indicate that, when water and CO(2) are present in the adsorption system simultaneously, water will compete with CO(2) for the oxygen vacancy sites and impact CO(2) adsorption and conversion negatively.

Li + Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li 3 OCl Electrolyte

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stegmaier, Saskia; Voss, Johannes; Reuter, Karsten

In a solid-state Li ion battery, the solid-state electrolyte exits principally in regions of high externally applied potentials, and this varies rapidly at the interfaces with electrodes due to the formation of electrochemical double layers. Here, we investigate the implications of these for a model solid-state Li ion battery Li|Li 3OCl|C, where C is simply a metallic intercalation cathode. We use DFT to calculate the potential dependence of the formation energies of the Li + charge carriers in superionic Li 3OCl. We find that Li+ vacancies are the dominant species at the cathode while Li+ interstitials dominate at the anode.more » With typical Mg aliovalent doping of Li 3OCl, Li + vacancies dominate the bulk of the electrolyte as well, with freely mobile vacancies only ~ 10 -4 of the Mg doping density at room temperature. We study the repulsive interaction between Li+ vacancies and find that this is extremely short range, typically only one lattice constant due to local structural relaxation around the vacancy and this is significantly shorter than pure electrostatic screening. We model a Li 3OCl- cathode interface by treating the cathode as a nearly ideal metal using a polarizable continuum model with an ε r = 1000. There is a large interface segregation free energy of ~ - 1 eV per Li + vacancy. Combined with the short range for repulsive interactions of the vacancies, this means that very large vacancy concentrations will build up in a single layer of Li 3OCl at the cathode interface to form a compact double layer. The calculated potential drop across the interface is ~ 3 V for a nearly full concentration of vacancies at the surface. This suggests that nearly all the cathode potential drop in Li 3OCl occurs at the Helmholtz plane rather than in a diffuse space-charge region. We suggest that the conclusions found here will be general to other superionic conductors as well.« less

Li + Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li 3 OCl Electrolyte

DOE PAGES

Stegmaier, Saskia; Voss, Johannes; Reuter, Karsten; ...

2017-04-26

In a solid-state Li ion battery, the solid-state electrolyte exits principally in regions of high externally applied potentials, and this varies rapidly at the interfaces with electrodes due to the formation of electrochemical double layers. Here, we investigate the implications of these for a model solid-state Li ion battery Li|Li 3OCl|C, where C is simply a metallic intercalation cathode. We use DFT to calculate the potential dependence of the formation energies of the Li + charge carriers in superionic Li 3OCl. We find that Li+ vacancies are the dominant species at the cathode while Li+ interstitials dominate at the anode.more » With typical Mg aliovalent doping of Li 3OCl, Li + vacancies dominate the bulk of the electrolyte as well, with freely mobile vacancies only ~ 10 -4 of the Mg doping density at room temperature. We study the repulsive interaction between Li+ vacancies and find that this is extremely short range, typically only one lattice constant due to local structural relaxation around the vacancy and this is significantly shorter than pure electrostatic screening. We model a Li 3OCl- cathode interface by treating the cathode as a nearly ideal metal using a polarizable continuum model with an ε r = 1000. There is a large interface segregation free energy of ~ - 1 eV per Li + vacancy. Combined with the short range for repulsive interactions of the vacancies, this means that very large vacancy concentrations will build up in a single layer of Li 3OCl at the cathode interface to form a compact double layer. The calculated potential drop across the interface is ~ 3 V for a nearly full concentration of vacancies at the surface. This suggests that nearly all the cathode potential drop in Li 3OCl occurs at the Helmholtz plane rather than in a diffuse space-charge region. We suggest that the conclusions found here will be general to other superionic conductors as well.« less

Nanoscale microstructure effects on hydrogen behavior in rapidly solidified aluminum alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tashlykova-Bushkevich, Iya I.

2015-12-31

The present work summarizes recent progress in the investigation of nanoscale microstructure effects on hydrogen behavior in rapidly solidified aluminum alloys foils produced at exceptionally high cooling rates. We focus here on the potential of modification of hydrogen desorption kinetics in respect to weak and strong trapping sites that could serve as hydrogen sinks in Al materials. It is shown that it is important to elucidate the surface microstructure of the Al alloy foils at the submicrometer scale because rapidly solidified microstructural features affect hydrogen trapping at nanostructured defects. We discuss the profound influence of solute atoms on hydrogen−lattice defectmore » interactions in the alloys. with emphasis on role of vacancies in hydrogen evolution; both rapidly solidified pure Al and conventionally processed aluminum samples are considered.« less

Defect engineering of two-dimensional WO3 nanosheets for enhanced electrochromism and photoeletrochemical performance

NASA Astrophysics Data System (ADS)

Zhou, Xiaofang; Zheng, Xiaoli; Yan, Bo; Xu, Tao; Xu, Qun

2017-04-01

The capability of introduction of oxygen vacancies in a controlled way has emerged as the heart of modern transition metal oxide semiconductor chemistry. As chemical defects, the oxygen vacancies have been proposed as electron donors, which are prone to increase carrier density and promote charge carrier separation. Herein, we have successfully prepared 2D WO3 ultrathin nanosheets with abundant surface oxygen vacancies by a combination of facile solvothermal reaction and hydrogenation method. The resultant hydrogenated WO3 ultrathin nanosheets exhibit remarkable electrochromism and photocatalytic performances compared with the non-hydrogenated samples, mainly due to their increased oxygen vacancies, narrowed band gap coupled with fast charge transfer and enhanced adsorption of visible light.

Thermal stability of isolated and complexed Ga vacancies in GaN bulk crystals

NASA Astrophysics Data System (ADS)

Saarinen, K.; Suski, T.; Grzegory, I.; Look, D. C.

2001-12-01

We have applied positron annihilation spectroscopy to show that 2-MeV electron irradiation at 300 K creates primary Ga vacancies in GaN with an introduction rate of 1 cm-1. The Ga vacancies recover in long-range migration processes at 500-600 K with an estimated migration energy of 1.5 (2) eV. Since the native Ga vacancies in as-grown GaN survive up to much higher temperatures (1300-1500 K), we conclude that they are stabilized by forming complexes with oxygen impurities. The estimated binding energy of 2.2 (4) eV of such complexes is in good agreement with the results of theoretical calculations.

Damage to the Silicon Substrate by Reactive Ion Etching Detected by a Slow Positron Beam

NASA Astrophysics Data System (ADS)

Wei, Long; Tabuki, Yasushi; Tanigawa, Shoichiro

1993-01-01

Defects in reactive ion-etched Si have been investigated by means of a slow positron beam. A thin carbon-containing film (<30 Å) was formed on the Si surface after reactive ion etching (RIE). Vacancy-type defects, which were estimated to distribute over 1200 Å in depth by numerical fitting using the positron trapping model, were observed in the damaged subsurface region of Si. Aside from ion bombardment, ultraviolet radiation is also presumed to affect the formation of vacancies, interstitials in oxide and the formation of vacancies in Si substrate. The ionization-enhanced diffusion (IED) mechanism is expected to promote the diffusion of vacancies and interstitials into Si substrate.

Roles of Vacancy/Interstitial Diffusion and Segregation in the Microchemistry at Grain Boundaries of Irradiated Fe-Cr-Ni alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Ying; Field, Kevin G.; Allen, Todd R.

2016-02-23

A detailed analysis of the diffusion fluxes near and at grain boundaries of irradiated Fe–Cr–Ni alloys, induced by preferential atom-vacancy and atom-interstitial coupling, is presented. The diffusion flux equations were based on the Perks model formulated through the linear theory of the thermodynamics of irreversible processes. The preferential atom-vacancy coupling was described by the mobility model, whereas the preferential atom-interstitial coupling was described by the interstitial binding model. The composition dependence of the thermodynamic factor was modeled using the CALPHAD approach. The calculated fluxes up to 10 dpa suggested the dominant diffusion mechanism for chromium and iron is via vacancy,more » while that for nickel can swing from the vacancy to the interstitial dominant mechanism. The diffusion flux in the vicinity of a grain boundary was found to be greatly modified by the segregation induced by irradiation, leading to the oscillatory behavior of alloy compositions in this region.« less

Characterization of helium-vacancy complexes in He-ions implanted Fe9Cr by using positron annihilation spectroscopy

NASA Astrophysics Data System (ADS)

Zhu, Te; Jin, Shuoxue; Zhang, Peng; Song, Ligang; Lian, Xiangyu; Fan, Ping; Zhang, Qiaoli; Yuan, Daqing; Wu, Haibiao; Yu, Runsheng; Cao, Xingzhong; Xu, Qiu; Wang, Baoyi

2018-07-01

The formation of helium bubble precursors, i.e., helium-vacancy complexes, was investigated for Fe9Cr alloy, which was uniformly irradiated by using 100 keV helium ions with fluences up to 5 × 1016 ions/cm2 at RT, 523, 623, 723, and 873 K. Helium-irradiation-induced microstructures in the alloy were probed by positron annihilation technique. The results show that the ratio of helium atom to vacancy (m/n) in the irradiation induced HemVn clusters is affected by the irradiation temperature. Irradiated at room temperature, there is a coexistence of large amounts of HemV1 and mono-vacancies in the sample. However, the overpressured HemVn (m > n) clusters or helium bubbles are easily formed by the helium-filled vacancy clusters (HemV1 and HemVn (m ≈ n)) absorbing helium atoms when irradiated at 523 K and 823 K. The results also show that void swelling of the alloy is the largest under 723 K irradiation.

Effects of Eu doping and O vacancy on the magnetic and optical properties of ZnO

NASA Astrophysics Data System (ADS)

Ling-Feng, Qu; Qing-Yu, Hou; Xiao-Fang, Jia; Zhen-Chao, Xu; Chun-Wang, Zhao

2018-02-01

We calculated the electronic structure and optical properties of Eu mono-doped ZnO systems with or without O vacancy. We also determined the relative energy of ferromagnetic and antiferromagnetic orders of Eu-double-doped ZnO systems. The double-doped systems possess high Curie temperature and achieve room temperature ferromagnetism. The magnetism in the Eu mono-doped system without O vacancy is caused by the -Eu3+-O2--Eu3+- bound magnetopolaron (BMP) model. The magnetism of Eu mono-doped ZnO systems with O vacancy is more stable than that without O vacancy, and such magnetism is attributed to the -Eu3+-VO++-Eu3+- BMP model. The absorption spectrum for mono-doped systems is red shifted, and this finding confirms that Eu-mono-doped ZnO is a candidate photocatalyst for various applications. Therefore, Eu-double-doped ZnO can be practically used as an unambiguous diluted magnetic semiconductor.

Equilibrium structure of δ-Bi(2)O(3) from first principles.

PubMed

Music, Denis; Konstantinidis, Stephanos; Schneider, Jochen M

2009-04-29

Using ab initio calculations, we have systematically studied the structure of δ-Bi(2)O(3) (fluorite prototype, 25% oxygen vacancies) probing [Formula: see text] and combined [Formula: see text] and [Formula: see text] oxygen vacancy ordering, random distribution of oxygen vacancies with two different statistical descriptions as well as local relaxations. We observe that the combined [Formula: see text] and [Formula: see text] oxygen vacancy ordering is the most stable configuration. Radial distribution functions for these configurations can be classified as discrete (ordered configurations) and continuous (random configurations). This classification can be understood on the basis of local structural relaxations. Up to 28.6% local relaxation of the oxygen sublattice is present in the random configurations, giving rise to continuous distribution functions. The phase stability obtained may be explained with the bonding analysis. Electron lone-pair charges in the predominantly ionic Bi-O matrix may stabilize the combined [Formula: see text] and [Formula: see text] oxygen vacancy ordering.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Lin -Lin; Johnson, Duane D.; Tringides, Michael C.

Density functional theory is used to study structural energetics of Pb vacancy cluster formation on C 60/Pb/Si(111) to explain the unusually fast and error-free transformations between the “Devil's Staircase” (DS) phases on the Pb/Si(111) wetting layer at low temperature (~110K). The formation energies of vacancy clusters are calculated in C 60/Pb/Si(111) as Pb atoms are progressively ejected from the initial dense Pb wetting layer. Vacancy clusters larger than five Pb atoms are found to be stable with seven being the most stable, while vacancy clusters smaller than five are highly unstable, which agrees well with the observed ejection rate ofmore » ~5 Pb atoms per C 60. Furthermore, the high energy cost (~0.8 eV) for the small vacancy clusters to form indicates convincingly that the unusually fast transformation observed experimentally between the DS phases, upon C 60 adsorption at low temperature, cannot be the result of single-atom random walk diffusion but of correlated multi-atom processes.« less

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides.

PubMed

Linderälv, Christopher; Lindman, Anders; Erhart, Paul

2018-01-04

Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related to defects, with the most important defect being the oxygen vacancy. Here, using electronic structure calculations, we show that the charge transition level (CTL) and eigenstates associated with oxygen vacancies, which to a large extent determine their electronic properties, are confined to a rather narrow energy range, even while band gap and the electronic structure of the conduction band vary substantially. Vacancies are classified according to their character (deep versus shallow), which shows that the alignment of electronic eigenenergies and CTL can be understood in terms of the transition between cavity-like localized levels in the large band gap limit and strong coupling between conduction band and vacancy states for small to medium band gaps. We consider both conventional and hybrid functionals and demonstrate that the former yields results in very good agreement with the latter provided that band edge alignment is taken into account.

Oxygen Vacancies in ZnO Nanosheets Enhance CO2 Electrochemical Reduction to CO.

PubMed

Geng, Zhigang; Kong, Xiangdong; Chen, Weiwei; Su, Hongyang; Liu, Yan; Cai, Fan; Wang, Guoxiong; Zeng, Jie

2018-05-22

As electron transfer to CO 2 is generally considered to be the critical step during the activation of CO 2 , it is important to develop approaches to engineer the electronic properties of catalysts to improve their performance in CO 2 electrochemical reduction. Herein, we developed an efficient strategy to facilitate CO 2 activation by introducing oxygen vacancies into electrocatalysts with electronic-rich surface. ZnO nanosheets rich in oxygen vacancies exhibited a current density of -16.1 mA cm -2 with a Faradaic efficiency of 83 % for CO production. Based on density functional theory (DFT) calculations, the introduction of oxygen vacancies increased the charge density of ZnO around the valence band maximum, resulting in the enhanced activation of CO 2 . Mechanistic studies further revealed that the enhancement of CO production by introducing oxygen vacancies into ZnO nanosheets originated from the increased binding strength of CO 2 and the eased CO 2 activation. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Dynamic strain-mediated coupling of a single diamond spin to a mechanical resonator

NASA Astrophysics Data System (ADS)

Ovartchaiyapong, Preeti; Lee, Kenneth W.; Myers, Bryan A.; Jayich, Ania C. Bleszynski

2014-07-01

The development of hybrid quantum systems is central to the advancement of emerging quantum technologies, including quantum information science and quantum-assisted sensing. The recent demonstration of high-quality single-crystal diamond resonators has led to significant interest in a hybrid system consisting of nitrogen-vacancy centre spins that interact with the resonant phonon modes of a macroscopic mechanical resonator through crystal strain. However, the nitrogen-vacancy spin-strain interaction has not been well characterized. Here, we demonstrate dynamic, strain-mediated coupling of the mechanical motion of a diamond cantilever to the spin of an embedded nitrogen-vacancy centre. Via quantum control of the spin, we quantitatively characterize the axial and transverse strain sensitivities of the nitrogen-vacancy ground-state spin. The nitrogen-vacancy centre is an atomic scale sensor and we demonstrate spin-based strain imaging with a strain sensitivity of 3 × 10-6 strain Hz-1/2. Finally, we show how this spin-resonator system could enable coherent spin-phonon interactions in the quantum regime.

Vacancy-induced dislocations within grains for high-performance PbSe thermoelectrics

DOE PAGES

Chen, Zhiwei; Ge, Binghui; Li, Wen; ...

2017-01-04

To minimize the lattice thermal conductivity in thermoelectrics, strategies typically focus on the scattering of low-frequency phonons by interfaces and high-frequency phonons by point defects. In addition, scattering of mid-frequency phonons by dense dislocations, localized at the grain boundaries, has been shown to reduce the lattice thermal conductivity and improve the thermoelectric performance. Here we propose a vacancy engineering strategy to create dense dislocations in the grains. In Pb 1$-$xSb 2x/3Se solid solutions, cation vacancies are intentionally introduced, where after thermal annealing the vacancies can annihilate through a number of mechanisms creating the desired dislocations homogeneously distributed within the grains.more » This leads to a lattice thermal conductivity as low as 0.4Wm -1 K -1 and a high thermoelectric figure of merit, which can be explained by a dislocation scattering model. As a result, the vacancy engineering strategy used here should be equally applicable for solid solution thermoelectrics and provides a strategy for improving zT.« less

A Study of the Vacancy-Impurity Interaction in Dilute Nickel Alloys by Core Electron Annihilation

NASA Astrophysics Data System (ADS)

Arbuzov, V. L.; Danilov, S. E.; Druzhkov, A. P.

1997-08-01

It is shown that the angular correlation of annihilation radiation can be used to identify vacancy-impurity complexes in dilute alloys. Annihilation of trapped positrons with core electrons bears information about the chemical environment of a vacancy defect. The method is especially effective for d-matrices doped with sp-impurities since annihilation parameters of positrons with d- and sp-shell electrons differ considerably. The potentialities of the method of core-electron annihilation of positrons are demonstrated taking electron-irradiated dilute Ni-P and Ni-Si alloys as an example. It is shown that the interaction between the vacancies, which migrate at the III stage of annealing, and P atoms in Ni-P causes a considerable change in the annihilation parameters of positrons with core electrons compared to pure Ni. In Ni-Si alloys the annihilation parameters of trapped positrons with core electrons do not differ from those in Ni. This fact is an evidence that Si atoms do not interact with vacancies in Ni.

First-principles study of fission gas incorporation and migration in zirconium nitride

DOE PAGES

Mei, Zhi-Gang; Liang, Linyun; Yacout, Abdellatif M.

2017-03-24

To evaluate the effectiveness of ZrN as a diffusion barrier against fission gases, we investigate in this paper the incorporation and migration of fission gas atoms, with a focus on Xe, in ZrN by first-principles calculations. The formations of point defects in ZrN, including vacancies, interstitials, divacancies, Frenkel pairs, and Schottky defects, are first studied. Among all the defects, the Schottky defect with two vacancies as first nearest neighbor is predicted to be the most favorable incorporation site for fission gas Xe in ZrN. The migration of Xe gas atom in ZrN is investigated through two diffusion mechanisms, i.e., interstitialmore » and vacancy-assisted diffusions. The migration barrier of Xe gas atom through the intrinsic interstitials in ZrN is considerably lower than that through vacancies. Finally, therefore, at low temperatures fission gas Xe atoms diffuse mainly through interstitials in single crystal ZrN, whereas at high temperatures Xe may diffuse in ZrN assisted by vacancies.« less

The role of oxygen vacancies in resistive switching behavior of organic-TiO2 hybrid composite

NASA Astrophysics Data System (ADS)

Zhang, Jiahua; Chen, Da; Huang, Shihua

2017-10-01

Effects of polyethylene glycol (PEG) on resistive switching behaviors and mechanisms in organic-TiO2 hybrid composites were investigated. The reversed current-voltage curves in the negative bias during the initial voltage sweeps were first observed in the composites annealed at 150, 200 and 250 °C, which is ascribed to the accumulation of oxygen vacancies and the inhibition effect of polarities of PEG chains. In addition, the volatility of composites with relatively high content of PEG is caused by the inhibition effect of PEG on creating oxygen vacancies. The formation and rupture of oxygen-vacancy filaments was considered as the resistive switching mechanism. Finally, the charging and discharging process in PEG-TiO2 composite annealed at 150 °C results in the instability of the electron-occupied oxygen vacancies and the inhibition of PEG chains. This study demonstrates a new way to investigate the interaction between polymers and TiO2 for understanding the resistive switching mechanism of TiO2-based memories.

Tracking Oxygen Vacancies in Thin Film SOFC Cathodes

NASA Astrophysics Data System (ADS)

Leonard, Donovan; Kumar, Amit; Jesse, Stephen; Kalinin, Sergei; Shao-Horn, Yang; Crumlin, Ethan; Mutoro, Eva; Biegalski, Michael; Christen, Hans; Pennycook, Stephen; Borisevich, Albina

2011-03-01

Oxygen vacancies have been proposed to control the rate of the oxygen reduction reaction and ionic transport in complex oxides used as solid oxide fuel cell (SOFC) cathodes [1,2]. In this study oxygen vacancies were tracked, both dynamically and statically, with the combined use of scanned probe microscopy (SPM) and scanning transmission electron microscopy (STEM). Epitaxial films of La 0.8 Sr 0.2 Co O3 (L SC113) and L SC113 / LaSrCo O4 (L SC214) on a GDC/YSZ substrate were studied, where the latter showed increased electrocatalytic activity at moderate temperature. At atomic resolution, high angle annular dark field STEM micrographs revealed vacancy ordering in L SC113 as evidenced by lattice parameter modulation and EELS studies. The evolution of oxygen vacancy concentration and ordering with applied bias and the effects of bias cycling on the SOFC cathode performance will be discussed. Research is sponsored by the of Materials Sciences and Engineering Division, U.S. DOE.

Defect-induced magnetism in graphene nanoflakes

NASA Astrophysics Data System (ADS)

Martinez-Guerra, E.; Cifuentas-Quintal, M. E.; de Coss, R.

2009-03-01

The interaction between electron spin and the magnetic moments of vacancies in graphene could open new opportunities for spintronic and quantum computation. In that direction, we have studied the magnetic properties of graphene nanoflakes (C6n2H6n) with vacancies within the framework of density functional theory, using the pseudopotential LCAO method with a Generalized Gradient Approximation (GGA) for the exchange-correlation energy functional. In particular, we have calculated the magnetic moment of graphene nanoflakes of different diameters with a simple vacancy. We have found that the total spin-polarization of the graphene nanoflakes with a simple vacancy decreases as the diameter increases. In particular, we show that the vacancy induces the appereance of a midgap state at Fermi level. Thus, the spin degeneracy is broken, being only one of the spin channels of the midgap state occupied, the other being empty. This feature could be exploited for future spintronic applications. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 83604.

Predicting vacancy-mediated diffusion of interstitial solutes in α -Fe

NASA Astrophysics Data System (ADS)

Barouh, Caroline; Schuler, Thomas; Fu, Chu-Chun; Jourdan, Thomas

2015-09-01

Based on a systematic first-principles study, the lowest-energy migration mechanisms and barriers for small vacancy-solute clusters (VnXm ) are determined in α -Fe for carbon, nitrogen, and oxygen, which are the most frequent interstitial solutes in several transition metals. We show that the dominant clusters present at thermal equilibrium (V X and V X2 ) have very reduced mobility compared to isolated solutes, while clusters composed of a solute bound to a small vacancy cluster may be significantly more mobile. In particular, V3X is found to be the fastest cluster for all three solutes. This result relies on the large diffusivity of the most compact trivacancy in a bcc lattice. Therefore, it may also be expected for interstitial solutes in other bcc metals. In the case of iron, we find that V3X may be as fast as or even more mobile than an interstitial solute. At variance with common assumptions, the trapping of interstitial solutes by vacancies does not necessarily decrease the mobility of the solute. Additionally, cluster dynamics simulations are performed considering a simple iron system with supersaturation of vacancies, in order to investigate the impacts of small mobile vacancy-solute clusters on properties such as the transport of solute and the cluster size distributions.

Segregation and trapping of oxygen vacancies near the SrTiO 3Σ3 (112) [110] tilt grain boundary

DOE PAGES

Liu, Bin; Cooper, Valentino R.; Zhang, Yanwen; ...

2015-03-21

In nanocrystalline materials, structural discontinuities at grain boundaries (GBs) and the segregation of point defects to these GBs play a key role in defining the structural stability of a material, as well as its macroscopic electrical/mechanical properties. In this study, the segregation of oxygen vacancies near the Σ3 (1 1 2) [¯110] tilt GB in SrTiO 3 is explored using density functional theory. We find that oxygen vacancies segregate toward the GB, preferring to reside within the next nearest-neighbor layer. This oxygen vacancy segregation is found to be crucial for stabilizing this tilt GB. Furthermore, we find that the migrationmore » barriers of oxygen vacancies diffusing toward the first nearest-neighbor layer of the GB are low, while those away from this layer are very high. Furthermore, the segregation and trapping of the oxygen vacancies in the first nearest-neighbor layer of GBs are attributed to the large local distortions, which can now accommodate the preferred sixfold coordination of Ti. These results suggest that the electronic, transport, and capacitive properties of SrTiO 3 can be engineered through the control of GB structure and grain size or layer thickness.« less

Helium defectoscopy of cerium gadolinium ceramics Ce0.8Gd0.2O1.9 with a submicrocrystalline structure in the impurity disorder region

NASA Astrophysics Data System (ADS)

Koromyslov, A. V.; Zhiganov, A. N.; Kovalenko, M. A.; Kupryazhkin, A. Ya.

2013-12-01

The concentration of impurity anion vacancies formed upon the dissociation of gadolinium-vacancy complexes has been determined using helium defectoscopy of the cerium gadolinium ceramics Ce0.8Gd0.2O1.9 with a submicrocrystalline structure in the temperature range T = 740-1123 K and at saturation pressures ranging from 0.05 to 15 MPa. It has been found that the energy of dissociation of gadoliniumvacancy complexes is E {eff/ D }= 0.26 ± 0.06 eV, and the energy of dissolution of helium in anion vacancies in the impurity disorder region is E P = -0.31 ± 0.09 eV. The proposed mechanism of dissolution has been confirmed by the investigation of the electrical conductivity of the cerium gadolinium ceramics, as well as by the high-speed molecular dynamics simulation of the dissociation of gadolinium-vacancy complexes. It has been assumed that a decrease in the effective dissolution energy in comparison with the results of the previously performed low-temperature investigations is caused by the mutual repulsion of vacancies formed upon the dissociation of gadolinium-vacancy complexes in highly concentrated solutions of gadolinium in CeO2 with increasing temperature.

Positron annihilation study of the interfacial defects in ZnO nanocrystals: Correlation with ferromagnetism

NASA Astrophysics Data System (ADS)

Wang, Dong; Chen, Z. Q.; Wang, D. D.; Qi, N.; Gong, J.; Cao, C. Y.; Tang, Z.

2010-01-01

High purity ZnO nanopowders were pressed into pellets and annealed in air between 100 and 1200 °C. The crystal quality and grain size of the ZnO nanocrystals were investigated by x-ray diffraction 2θ scans. Annealing induces an increase in the grain size from 25 to 165 nm with temperature increasing from 400 to 1200 °C. Scanning electron microscopy and high-resolution transmission electron microscopy observations also confirm the grain growth during annealing. Positron annihilation measurements reveal vacancy defects including Zn vacancies, vacancy clusters, and voids in the grain boundary region. The voids show an easy recovery after annealing at 100-700 °C. However, Zn vacancies and vacancy clusters observed by positrons remain unchanged after annealing at temperatures below 500 °C and begin to recover at higher temperatures. After annealing at temperatures higher than 1000 °C, no positron trapping by the interfacial defects can be observed. Raman spectroscopy studies confirm the recovery of lattice disorder after annealing. Hysteresis loops are observed for the 100 and 400 °C annealed samples, which indicate ferromagnetism in ZnO nanocrystals. However, the ferromagnetism disappears after annealing above 700 °C, suggesting that it might originate from the surface defects such as Zn vacancies.

Effect of random vacancies on the electronic properties of graphene and T graphene: a theoretical approach

NASA Astrophysics Data System (ADS)

Sadhukhan, B.; Nayak, A.; Mookerjee, A.

2017-12-01

In this communication we present together four distinct techniques for the study of electronic structure of solids: the tight-binding linear muffin-tin orbitals, the real space and augmented space recursions and the modified exchange-correlation. Using this we investigate the effect of random vacancies on the electronic properties of the carbon hexagonal allotrope, graphene, and the non-hexagonal allotrope, planar T graphene. We have inserted random vacancies at different concentrations, to simulate disorder in pristine graphene and planar T graphene sheets. The resulting disorder, both on-site (diagonal disorder) as well as in the hopping integrals (off-diagonal disorder), introduces sharp peaks in the vicinity of the Dirac point built up from localized states for both hexagonal and non-hexagonal structures. These peaks become resonances with increasing vacancy concentration. We find that in presence of vacancies, graphene-like linear dispersion appears in planar T graphene and the cross points form a loop in the first Brillouin zone similar to buckled T graphene that originates from π and π* bands without regular hexagonal symmetry. We also calculate the single-particle relaxation time, τ (ěc {q}) of ěc {q} labeled quantum electronic states which originates from scattering due to presence of vacancies, causing quantum level broadening.

Tunneling-thermally activated vacancy diffusion mechanism in quantum crystals

NASA Astrophysics Data System (ADS)

Natsik, V. D.; Smirnov, S. N.

2017-10-01

We consider a quasiparticle model of a vacancy in a quantum crystal, with metastable quantum states localized at the lattice sites in potential wells of the crystal field. It is assumed that the quantum dynamics of such vacancies can be described in the semi-classical approximation, where its spectrum consists of a broad band with several split-off levels. The diffusive movement of the vacancy in the crystal volume is reduced to a sequence of tunneling and thermally activated hops between the lattice cites. The temperature dependence of the vacancy diffusion coefficient shows a monotonic decrease during cooling with a sharp transition from an exponential dependence that is characteristic of a high-temperature thermally activated diffusion, to a non-thermal tunneling process in the region of extremely low temperatures. Similar trends have been recently observed in an experimental study of mass-transfer in the 4He and 3He crystals [V. A. Zhuchkov et al., Low Temp. Phys. 41, 169 (2015); Low Temp. Phys. 42, 1075 (2016)]. This mechanism of vacancy diffusion and its analysis complement the concept of a diffusional flow of a defection-quasiparticle quantum gas with a band energy spectrum proposed by Andreev and Lifshitz [JETP 29, 1107 (1969)] and Andreev [Sov. Phys. Usp. 19, 137 (1976)].

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maiti, Debtanu; Daza, Yolanda A.; Yung, Matthew M.

Density functional theory (DFT) based investigation of two parameters of prime interest -- oxygen vacancy and surface terminations along (100) and (110) planes -- has been conducted for La (1-x)Sr xFe(1-y)Co yO (3-more » $$\\delta$$) perovskite oxides in view of their application towards thermochemical carbon dioxide conversion reactions. The bulk oxygen vacancy formation energies for these mixed perovskite oxides are found to increase with increasing lanthanum and iron contents in the 'A' site and 'B' site, respectively. Surface terminations along (100) and (110) crystal planes are studied to probe their stability and their capabilities to accommodate surface oxygen vacancies. Amongst the various terminations, the oxygen-rich (110) surface and strontium-rich (100) surface are the most stable, while transition metal-rich terminations along (100) revealed preference towards the production of oxygen vacancies. The carbon dioxide adsorption strength, a key descriptor for CO 2 conversion reactions, is found to increase on oxygen vacant surfaces thus establishing the importance of oxygen vacancies in CO 2 conversion reactions. Amongst all the surface terminations, the lanthanum-oxygen terminated surface exhibited the strongest CO 2 adsorption strength. Finally, the theoretical prediction of the oxygen vacancy trends and the stability of the samples were corroborated by the temperature-programmed reduction and oxidation reactions and in situ XRD crystallography.« less

Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides

NASA Astrophysics Data System (ADS)

Buckeridge, J.; Catlow, C. R. A.; Farrow, M. R.; Logsdail, A. J.; Scanlon, D. O.; Keal, T. W.; Sherwood, P.; Woodley, S. M.; Sokol, A. A.; Walsh, A.

2018-05-01

The source of n -type conductivity in undoped transparent conducting oxides has been a topic of debate for several decades. The point defect of most interest in this respect is the oxygen vacancy, but there are many conflicting reports on the shallow versus deep nature of its related electronic states. Here, using a hybrid quantum mechanical/molecular mechanical embedded cluster approach, we have computed formation and ionization energies of oxygen vacancies in three representative transparent conducting oxides: In2O3 ,SnO2, and ZnO. We find that, in all three systems, oxygen vacancies form well-localized, compact donors. We demonstrate, however, that such compactness does not preclude the possibility of these states being shallow in nature, by considering the energetic balance between the vacancy binding electrons that are in localized orbitals or in effective-mass-like diffuse orbitals. Our results show that, thermodynamically, oxygen vacancies in bulk In2O3 introduce states above the conduction band minimum that contribute significantly to the observed conductivity properties of undoped samples. For ZnO and SnO2, the states are deep, and our calculated ionization energies agree well with thermochemical and optical experiments. Our computed equilibrium defect and carrier concentrations, however, demonstrate that these deep states may nevertheless lead to significant intrinsic n -type conductivity under reducing conditions at elevated temperatures. Our study indicates the importance of oxygen vacancies in relation to intrinsic carrier concentrations not only in In2O3 , but also in SnO2 and ZnO.

Changes in turnover and vacancy rates of care workers in England from 2008 to 2010: panel analysis of national workforce data.

PubMed

Hussein, Shereen; Ismail, Mohamed; Manthorpe, Jill

2016-09-01

The combination of growing demand for long-term care and higher expectations of care staff needs to be set in the context of long-standing concerns about the sustainability of recruitment and retention of front-line staff in the United Kingdom. Organisational and work environment factors are associated with vacancy levels and turnover rates. The aim of the current analysis was to investigate changes in turnover and vacancy rates over time experienced by a sample of social care employers in England. Taking a follow-up approach offers potentially more accurate estimates of changes in turnover and vacancy rates, and enables the identification of any different organisational characteristics which may be linked to reductions in these elements over time. The study constructed a panel of 2964 care providers (employers) using 18 separate data sets from the National Minimum Data Set for Social Care during 2008-2010. The findings indicate slight reductions in vacancy rates but the presence of enduring, high turnover rates among direct care workers over the study period. However, the experience of individual employers varied, with home-care providers experiencing significantly higher turnover rates than other parts of the sector. These findings raise questions around the quality and motivations of new recruits and methods of reducing specific vacancy levels. At a time of increased emphasis on care at home, it is worthwhile examining why care homes appear to have greater stability of staff and fewer vacancies than home-care agencies. © 2015 The Authors. Health and Social Care in the Community Published by John Wiley & Sons Ltd.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yong; Xing, Qingfeng; Straszheim, Warren E.

Here, we report how the superconducting phase forms in pseudo-single-crystal K xFe 2-ySe 2. In situ scanning electron microscopy (SEM) observation reveals that, as an order-disorder transition occurs, on cooling, most of the high-temperature iron-vacancy-disordered phase gradually changes into the iron-vacancy-ordered phase whereas a small quantity of the high-temperature phase retains its structure and aggregates to the stripes with more iron concentration but less potassium concentration compared to the iron-vacancy-ordered phase. The stripes that are generally recognized as the superconducting phase are actually formed as a remnant of the high-temperature phase with a compositional change after an “imperfect” order-disorder transition.more » It should be emphasized that the phase separation in pseudo-single-crystal K xFe 2-ySe 2 is caused by the iron-vacancy order-disorder transition. The shrinkage of the high-temperature phase and the expansion of the newly created iron-vacancy-ordered phase during the phase separation rule out the mechanism of spinodal decomposition proposed in an early report [Wang et al, Phys. Rev. B 91, 064513 (2015)]. Since the formation of the superconducting phase relies on the occurrence of the iron-vacancy order-disorder transition, it is impossible to synthesize a pure superconducting phase by a conventional solid state reaction or melt growth. By focused ion beam-scanning electron microscopy, we further demonstrate that the superconducting phase forms a contiguous three-dimensional architecture composed of parallelepipeds that have a coherent orientation relationship with the iron-vacancy-ordered phase.« less

The effect of ions on the magnetic moment of vacancy for ion-implanted 4H-SiC

NASA Astrophysics Data System (ADS)

Peng, B.; Zhang, Y. M.; Dong, L. P.; Wang, Y. T.; Jia, R. X.

2017-04-01

The structural properties and the spin states of vacancies in ion implanted silicon carbide samples are analyzed by experimental measurements along with first-principles calculations. Different types and dosages of ions (N+, O+, and B+) were implanted in the 4H-silicon carbide single crystal. The Raman spectra, positron annihilation spectroscopy, and magnetization-magnetic field curves of the implanted samples were measured. The fitting results of magnetization-magnetic field curves reveal that samples implanted with 1 × 1016 cm-2 N+ and O+ ions generate paramagnetic centers with various spin states of J = 1 and J = 0.7, respectively. While for other implanted specimens, the spin states of the paramagnetic centers remain unchanged compared with the pristine sample. According to the positron annihilation spectroscopy and first-principles calculations, the change in spin states originates from the silicon vacancy carrying a magnetic moment of 3.0 μB in the high dosage N-implanted system and 2.0 μB in the O-doped system. In addition, the ratio of the concentration of implanted N ions and silicon vacancies will affect the magnetic moment of VSi. The formation of carbon vacancy which does not carry a local magnetic moment in B-implanted SiC can explain the invariability in the spin states of the paramagnetic centers. These results will help to understand the magnetic moments of vacancies in ion implanted 4H-SiC and provide a possible routine to induce vacancies with high spin states in SiC for the application in quantum technologies and spintronics.

Detecting neighborhood vacancy level in Detroit city using remote sensing

NASA Astrophysics Data System (ADS)

Li, X.; Wang, R.; Yang, A.; Vojnovic, I.

2015-12-01

With the decline of manufacturing industries, many Rust Belt cities, which enjoyed prosperity in the past, are now suffering from financial stress, population decrease and urban poverty. As a consequence, urban neighborhoods deteriorate. Houses are abandoned and left to decay. Neighborhood vacancy brings on many problems. Governments and agencies try to survey the vacancy level by going through neighborhoods and record the condition of each structure, or by buying information of active mailing addresses to get approximate neighborhood vacancy rate. But these methods are expensive and time consuming. Remote sensing provides a quick and comparatively cost-efficient way to access spatial information on social and demographical attributes of urban area. In our study, we use remote sensing to detect a major aspect of neighborhood deterioration, the vacancy levels of neighborhoods in Detroit city. We compared different neighborhoods using Landsat 8 images in 2013. We calculated NDVI that indicates the greenness of neighborhoods with the image in July 2013. Then we used thermal infrared information from image in February to detect human activities. In winter, abandoned houses will not consume so much energy and therefore neighborhoods with more abandoned houses will have smaller urban heat island effect. Controlling for the differences in terms of the greenness obtained from summer time image, we used thermal infrared from winter image to determine the temperatures of urban surface. We find that hotter areas are better maintained and have lower house vacancy rates. We also compared the changes over time for neighborhoods using Landsat 7 images from 2003 to 2013. The results show that deteriorated neighborhoods have increased NDVI in summer and get colder in winter due to abandonment of houses. Our results show the potential application of remote sensing as an easily accessed and efficient way to obtain data about social conditions in cities. We used the neighborhood vacancy survey data for Detroit data (2013-2014) to validate the results of vacancy levels of local neighborhood.

“Deterministic” quantum plasmonics.

PubMed

Cuche, Aurélien; Mollet, Oriane; Drezet, Aurélien; Huant, Serge

2010-11-10

We demonstrate “deterministic” launching of propagative quantum surface-plasmon polaritons at freely chosen positions on gold plasmonic receptacles. This is achieved by using as a plasmon launcher a near-field scanning optical source made of a diamond nanocrystal with two nitrogen-vacancy color-center occupancy. Our demonstration relies on leakage-radiation microscopy of a thin homogeneous gold film and on near-field optical microscopy of a nanostructured thick gold film. Our work paves the way to future fundamental studies and applications in quantum plasmonics that require an accurate positioning of single-plasmon sources and may open a new branch in plasmonics and nanophotonics, namely scanning quantum plasmonics.

7 CFR 1220.206 - Vacancies.

Code of Federal Regulations, 2011 CFR

2011-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE SOYBEAN PROMOTION, RESEARCH, AND CONSUMER INFORMATION Soybean Promotion and Research Order United Soybean Board § 1220.206 Vacancies. To...

7 CFR 1220.206 - Vacancies.

Code of Federal Regulations, 2010 CFR

2010-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE SOYBEAN PROMOTION, RESEARCH, AND CONSUMER INFORMATION Soybean Promotion and Research Order United Soybean Board § 1220.206 Vacancies. To...

7 CFR 1216.44 - Vacancies.

Code of Federal Regulations, 2011 CFR

2011-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE PEANUT PROMOTION, RESEARCH, AND INFORMATION ORDER Peanut Promotion, Research, and Information Order National Peanut Board § 1216.44 Vacancies...

7 CFR 1216.44 - Vacancies.

Code of Federal Regulations, 2010 CFR

2010-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE PEANUT PROMOTION, RESEARCH, AND INFORMATION ORDER Peanut Promotion, Research, and Information Order National Peanut Board § 1216.44 Vacancies...

FIBER AND INTEGRATED OPTICS. OTHER TOPICS IN QUANTUM ELECTRONICS: Laser generation of dislocations and mechanism of anisotropic melting of semiconductor surfaces

NASA Astrophysics Data System (ADS)

Volodin, B. L.; Emel'yanov, Vladimir I.

1990-05-01

An analysis is made of a vacancy-deformation mechanism of generation of dislocations by laser radiation involving condensation of laser-induced vacancies when the vacancy concentration exceeds a certain critical value. The theory can be used to estimate the radius of the resultant dislocation loops and their density. It is used to interpret anisotropic laser melting of semiconductor surfaces.

First-Principles Study of Defects in GaN

DTIC Science & Technology

2009-07-29

This means both Mg and Be are not suitable p-type dopants in AlN. c) We have calculated the Ga Frenkel pairs (interstitial Ga and gallium vacancy... gallium vacancy complexes) in GaN. We studied both the stability of the pair at different separations and the barriers for the pair to form/disintegrate...high in energy than vacancy defects, especially for covalent materials. However, in ionic materials the charged interstitial defects can have low

Self-consistent calculations for the electronic structure of a vacancy in copper. A solution of the embedding problem

NASA Astrophysics Data System (ADS)

Zeller, R.; Braspenning, P. J.

1982-06-01

The charge density and the local density of states for a vacancy in Cu and for the first shell of Cu neighbours are calculated by the KKR-Green's function technique. The muffin-tin potentials for the vacancy and the neighbour shell atoms are determined self-consistently in the local density approximation of density functional theory. By the use of the proper host Green's function the embedding of this cluster of 13 perturbed muffin-tins into the infinite array of bulk Cu muffin-tin potentials is described rigorously, thus representing a solution of the embedding problem. The calculations demonstrate a rather large charge transfer of 1.1 electrons from the first neighbour shell to the vacancy.

Orientation independence of single-vacancy and single-ion permeability ratios.

PubMed Central

McGill, P; Schumaker, M F

1995-01-01

Single-vacancy models have been proposed as open channel permeation mechanisms for K+ channels. Single-ion models have been used to describe permeation through Na+ channels. This paper demonstrates that these models have a distinctive symmetry property. Their permeability ratios, measured under biionic conditions, are independent of channel orientation when the reversal potential is zero. This symmetry is a property of general m-site single-vacancy channels, m-site shaking-stack channels, as well as m-site single-ion channels. An experimental finding that the permeability ratios of a channel did not have this symmetry would provide evidence that a single-vacancy or single-ion model is an incorrect or incomplete description of permeation. Images FIGURE 1 PMID:7669913

Effects of an in vacancy on local distortion of fast phase transition in Bi-doped In3SbTe2

NASA Astrophysics Data System (ADS)

Choi, Minho; Choi, Heechae; Kim, Seungchul; Ahn, Jinho; Kim, Yong Tae

2017-12-01

Indium vacancies in Bi-doped In3SbTe2 (BIST) cause local distortion or and faster phase transition of BIST with good stability. The formation energy of the In vacancy in the BIST is relatively lower compared to that in IST due to triple negative charge state of the In vacancy ( V 3- In) and higher concentration of the V 3- In in BIST. The band gap of BIST is substantially reduced with increasing concentrations of the V 3- In and the hole carriers, which results in a higher electrical conductivity. The phase-change memory (PRAM) device fabricated with the BIST shows very fast, stable switching characteristics at lower voltages.

Diffusion and aggregation of subsurface radiation defects in lithium fluoride nanocrystals

NASA Astrophysics Data System (ADS)

Voitovich, A. P.; Kalinov, V. S.; Martynovich, E. F.; Stupak, A. P.; Runets, L. P.

2015-09-01

Lithium fluoride nanocrystals were irradiated by gamma rays at a temperature below the temperature corresponding to the mobility of anion vacancies. The kinetics of the aggregation of radiation-induced defects in subsurface layers of nanocrystals during annealing after irradiation was elucidated. The processes that could be used to determine the activation energy of the diffusion of anion vacancies were revealed. The value of this energy in subsurface layers was obtained. For subsurface layers, the concentrations ratio of vacancies and defects consisting of one vacancy and two electrons was found. The factors responsible for the differences in the values of the activation energies and concentration ratios in subsurface layers and in the bulk of the crystals were discussed.

ByLaws for the Governance of the Sandia National Laboratories Sandia Postdoctoral Development (SPD) Association.

DOE Office of Scientific and Technical Information (OSTI.GOV)

McBride, Amber Alane Fisher; Rodgers, Theron; Dong, Wen

The purpose of this document is to define the rules of governance for the Sandia Postdoctoral Development (SPD) Association. This includes election procedures for filling vacancies on the SPD board, an all-purpose voting procedure, and definitions for the roles and responsibilities of each SPD board member. The voting procedures can also be used to amend the by-laws, as well as to create, dissolve, or consolidate vacant SPD board positions.

GGA + U studies of the early actinide mononitrides and dinitrides

NASA Astrophysics Data System (ADS)

Obodo, K. O.; Chetty, N.

2013-11-01

We present a detailed comparative study of the electronic and mechanical properties of the early actinide mononitrides and dinitrides within the framework of the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA [PBE]) and GGA + U implementations of density functional theory with the inclusion of spin-orbit coupling. The dependence of selected observables of these materials on the effective U-parameter is investigated in detail. The properties include the lattice constant, bulk modulus, charge density distribution, hybridization of the atomic orbitals, energy of formation and the lattice dynamics. The inclusion of the Hubbard U parameter results in a proper description of the 5f electrons, and is subsequently used in the determination of the structural and electronic properties of these compounds. The mononitrides and dinitrides of the early actinides are metallic except for UN2, which is a semiconductor. These actinide nitrides are non-magnetic with the exception of UN, NpN, PuN, NpN2 and PuN2 that are magnetic systems with orbital-dependent magnetic moments oriented in the z-axis. We observed that ThN2 is elastically unstable to isotropic pressure. We discovered that UN2 is thermodynamically unstable, but may be stabilized by N vacancy formation.

Non-flipping 13C spins near an NV center in diamond: hyperfine and spatial characteristics by density functional theory simulation of the C510[NV]H252 cluster

NASA Astrophysics Data System (ADS)

Nizovtsev, A. P.; Kilin, S. Ya; Pushkarchuk, A. L.; Pushkarchuk, V. A.; Kuten, S. A.; Zhikol, O. A.; Schmitt, S.; Unden, T.; Jelezko, F.

2018-02-01

Single NV centers in diamond coupled by hyperfine interaction (hfi) to neighboring 13C nuclear spins are now widely used in emerging quantum technologies as elements of quantum memory adjusted to a nitrogen-vacancy (NV) center electron spin qubit. For nuclear spins with low flip-flop rate, single shot readout was demonstrated under ambient conditions. Here we report on a systematic search for such stable NV-13C systems using density functional theory to simulate the hfi and spatial characteristics of all possible NV-13C complexes in the H-terminated cluster C510[NV]-H252 hosting the NV center. Along with the expected stable ‘NV-axial-13C’ systems wherein the 13C nuclear spin is located on the NV axis, we found for the first time new families of positions for the 13C nuclear spin exhibiting negligible hfi-induced flipping rates due to near-symmetric local spin density distribution. Spatially, these positions are located in the diamond bilayer passing through the vacancy of the NV center and being perpendicular to the NV axis. Analysis of available publications showed that, apparently, some of the predicted non-axial near-stable NV-13C systems have already been observed experimentally. A special experiment performed on one of these systems confirmed the prediction made.

Professionalization and retention outcomes of a university-service mentoring program partnership.

PubMed

Latham, Christine L; Ringl, Karen; Hogan, Mikel

2011-01-01

With the use of a university-service partnership to introduce mentoring and shared governance, the aim of this study was to evaluate the effect of these interventions on nurse perceptions of the supportive culture of the workplace environment, professional skill development, decisional involvement, and retention and vacancy rates. A nonequivalent pretest-posttest, noncontrol group design was used with mentors of newly hired mentees to evaluate their workplace perspectives following mentor classes, ongoing mentor support, and a formal mentor-management workforce governance board. A convenience sample of 89 RNs from two acute care facilities attended mentoring and professionalization classes and worked with 109 mentees over 1-3 years. Mentors reported improved teamwork and the ability to deal with conflict but wanted more administrative oversight of the quality and scope of practice of support staff and additional interdepartmental collaboration. One hospital's vacancy rate decreased by 80%, and the other facility's retention rate improved by 21%. The data suggest that a mentor program with comprehensive education and mentor-management alliances through formal workforce environment governance enhances professionalization of frontline nurses and helps sustain a positive, constructive workplace environment. Mentoring classes on communication and cultural sensitivity skills and other leadership concepts, followed by mentor support and mentor-administrative forums, have positive implications for sustained improvement of a supportive culture as perceived by hospital-based RNs and new nurse graduates. Copyright © 2011 Elsevier Inc. All rights reserved.

7 CFR 1207.324 - Vacancies.

Code of Federal Regulations, 2010 CFR

2010-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN Potato Research and Promotion Plan National Potato Promotion Board § 1207.324 Vacancies. To fill any...

7 CFR 1207.324 - Vacancies.

Code of Federal Regulations, 2014 CFR

2014-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN Potato Research and Promotion Plan National Potato Promotion Board § 1207.324 Vacancies. To fill any...

7 CFR 1207.324 - Vacancies.

Code of Federal Regulations, 2012 CFR

2012-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN Potato Research and Promotion Plan National Potato Promotion Board § 1207.324 Vacancies. To fill any...

7 CFR 1207.324 - Vacancies.

Code of Federal Regulations, 2013 CFR

2013-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN Potato Research and Promotion Plan National Potato Promotion Board § 1207.324 Vacancies. To fill any...

7 CFR 1207.324 - Vacancies.

Code of Federal Regulations, 2011 CFR

2011-01-01

... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN Potato Research and Promotion Plan National Potato Promotion Board § 1207.324 Vacancies. To fill any...

A comprehensive analysis about thermal conductivity of multi-layer graphene with N-doping, -CH3 group, and single vacancy

NASA Astrophysics Data System (ADS)

Si, Chao; Li, Liang; Lu, Gui; Cao, Bing-Yang; Wang, Xiao-Dong; Fan, Zhen; Feng, Zhi-Hai

2018-04-01

Graphene has received great attention due to its fascinating thermal properties. The inevitable defects in graphene, such as single vacancy, doping, and functional group, greatly affect the thermal conductivity. The sole effect of these defects on the thermal conductivity has been widely studied, while the mechanisms of the coupling effects are still open. We studied the combined effect of defects with N-doping, the -CH3 group, and single vacancy on the thermal conductivity of multi-layer graphene at various temperatures using equilibrium molecular dynamics with the Green-Kubo theory. The Taguchi orthogonal algorithm is used to evaluate the sensitivity of N-doping, the -CH3 group, and single vacancy. Sole factor analysis shows that the effect of single vacancy on thermal conductivity is always the strongest at 300 K, 700 K, and 1500 K. However, for the graphene with three defects, the single vacancy defect only plays a significant role in the thermal conductivity modification at 300 K and 700 K, while the -CH3 group dominates the thermal conductivity reduction at 1500 K. The phonon dispersion is calculated using a spectral energy density approach to explain such a temperature dependence. The combined effect of the three defects further decreases the thermal conductivity compared to any sole defect at both 300 K and 700 K. The weaker single vacancy effect is due to the stronger Umklapp scattering at 1500 K, at which the combined effect seriously covers almost all the energy gaps in the phonon dispersion relation, significantly reducing the phonon lifetimes. Therefore, the temperature dependence only appears on the multi-layer graphene with combined defects.

Formation mechanism of superconducting phase and its three-dimensional architecture in pseudo-single-crystal K xFe 2-ySe 2

DOE PAGES

Liu, Yong; Xing, Qingfeng; Straszheim, Warren E.; ...

2016-02-11

Here, we report how the superconducting phase forms in pseudo-single-crystal K xFe 2-ySe 2. In situ scanning electron microscopy (SEM) observation reveals that, as an order-disorder transition occurs, on cooling, most of the high-temperature iron-vacancy-disordered phase gradually changes into the iron-vacancy-ordered phase whereas a small quantity of the high-temperature phase retains its structure and aggregates to the stripes with more iron concentration but less potassium concentration compared to the iron-vacancy-ordered phase. The stripes that are generally recognized as the superconducting phase are actually formed as a remnant of the high-temperature phase with a compositional change after an “imperfect” order-disorder transition.more » It should be emphasized that the phase separation in pseudo-single-crystal K xFe 2-ySe 2 is caused by the iron-vacancy order-disorder transition. The shrinkage of the high-temperature phase and the expansion of the newly created iron-vacancy-ordered phase during the phase separation rule out the mechanism of spinodal decomposition proposed in an early report [Wang et al, Phys. Rev. B 91, 064513 (2015)]. Since the formation of the superconducting phase relies on the occurrence of the iron-vacancy order-disorder transition, it is impossible to synthesize a pure superconducting phase by a conventional solid state reaction or melt growth. By focused ion beam-scanning electron microscopy, we further demonstrate that the superconducting phase forms a contiguous three-dimensional architecture composed of parallelepipeds that have a coherent orientation relationship with the iron-vacancy-ordered phase.« less

Effect of sulphur vacancy and interlayer interaction on the electronic structure and spin splitting of bilayer MoS2.

PubMed

Dong, Yulan; Zeng, Bowen; Xiao, Jin; Zhang, Xiaojiao; Li, Dongde; Li, Mingjun; He, Jun; Long, Mengqiu

2018-02-27

Molybdenum disulfide (MoS 2 ) is one of the candidate materials for nanoelectronics and optoelectronics devices in the future. The electronic and magnetic properties of MoS 2 can be regulated by interlayer interaction and the vacancy effect. Nevertheless, the combined effect of these two factors on MoS 2 is not clearly understood. In this study, we have investigated the impact of a single S vacancy combined with interlayer interaction on the properties of bilayer MoS 2 . Our calculated results show that an S vacancy brings impurity states in the band structure of bilayer MoS 2 , and the energy level of the impurity states can be affected by the interlayer distance, which finally disappears in the bulk state when the layer distance is relatively small. Moreover, during the compression of bilayer MoS 2 , the bottom layer, where the S vacancy stays, gets an additional charge due to interlayer charge transfer, which first increases, and then decreases due to gradually forming the interlayer S-S covalent bond, as interlayer distance decreases. The change of the additional charge is consistent with the change of the total magnetic moment of the bottom layers, no magnetic moment has been found in the top layer. The distribution of magnetic moment mainly concentrates on the three Mo atoms around the S vacancy, for each of which the magnetic moment is very much related to the Mo-Mo length. Our conclusion is that the interlayer charge transfer and S vacancy co-determine the magnetic properties of this system, which may be a useful way to regulate the electronic and magnetic properties of MoS 2 for potential applications.

Magnetoresistance Versus Oxygen Deficiency in Epi-stabilized SrRu1 - x Fe x O3 - δ Thin Films

NASA Astrophysics Data System (ADS)

Dash, Umasankar; Acharya, Susant Kumar; Lee, Bo Wha; Jung, Chang Uk

2017-03-01

Oxygen vacancies have a profound effect on the magnetic, electronic, and transport properties of transition metal oxide materials. Here, we studied the influence of oxygen vacancies on the magnetoresistance (MR) properties of SrRu1 - x Fe x O3 - δ epitaxial thin films ( x = 0.10, 0.20, and 0.30). For this purpose, we synthesized highly strained epitaxial SrRu1 - x Fe x O3 - δ thin films with atomically flat surfaces containing different amounts of oxygen vacancies using pulsed laser deposition. Without an applied magnetic field, the films with x = 0.10 and 0.20 showed a metal-insulator transition, while the x = 0.30 thin film showed insulating behavior over the entire temperature range of 2-300 K. Both Fe doping and the concentration of oxygen vacancies had large effects on the negative MR contributions. For the low Fe doping case of x = 0.10, in which both films exhibited metallic behavior, MR was more prominent in the film with fewer oxygen vacancies or equivalently a more metallic film. For semiconducting films, higher MR was observed for more semiconducting films having more oxygen vacancies. A relatively large negative MR ( 36.4%) was observed for the x = 0.30 thin film with a high concentration of oxygen vacancies ( δ = 0.12). The obtained results were compared with MR studies for a polycrystal of (Sr1 - x La x )(Ru1 - x Fe x )O3. These results highlight the crucial role of oxygen stoichiometry in determining the magneto-transport properties in SrRu1 - x Fe x O3 - δ thin films.