First-principles calculations for point defects in solids
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- Type
- article
- Published
- 2014-03-28
- Cited by
- 2,070
- References
- 346
- OpenAlex
- https://openalex.org/W1963934009
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:120925498
Keywords
Crystallographic defect, Density functional theory, Physics, Semiconductor, Statistical physics
References
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- Point Defects in Semiconductors II
- Defect formation energies without the band-gap problem: combining density-functional theory and the GW approach for the silicon self-interstitial.
- Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles
- Nonlocal exchange correlation in screened-exchange density functional methods
- Towards ab initio assisted materials design: DFT based thermodynamics up to the melting point
- Role of defects in ferromagnetism in Zn1- xCoxO : A+ hybrid density-functional study
- Modern quantum chemistry : introduction to advanced electronic structure theory
- Charged point defects in semiconductors and the supercell approximation
- A Review of: “Electronic Structure: Basic Theory and Practical Methods”
- Diffusion of Al, O, Pt, Hf, and Y atoms on α-Al2O3(0001): implications for the role of alloying elements in thermal barrier coatings
- Ga-Doped ZnO Films Grown on GaN Templates by Plasma-Assisted Molecular-Beam Epitaxy
- Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors
- Identification of two hydrogen donors in ZnO
- Ab initio up to the melting point: Anharmonicity and vacancies in aluminum
- Band theory and Mott insulators: Hubbard U instead of Stoner I.
- Oxygen vacancies in ZnO
- A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds
Cited by
- Stabilities and defect-mediated lithium-ion conduction in a ground state cubic Li3N structure.
- Equilibrium densities of intrinsic defects in transition metal diselenides of molybdenum and tungsten.
- Small hole polaron in CdTe: Cd-vacancy revisited
- The native point defects in C14 Mg2Ca Laves phase: A first-principles study
- Microscopic model for studying radiation degradation of electron transport and photodetection devices
- Ab initio study of Ga-GaN system: Transition from adsorbed metal atoms to a metal–semiconductor junction
- 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
- Defects in Phosphorene
- First-principles study of the structures and electronic band properties of Bi2Te3011̄5 nanoribbons
- First‐principles theory of acceptors in nitride semiconductors
- Quantum Mechanical Modeling of Radiation-Induced Defect Dynamics in Electronic Devices
- A unifying mechanism for conductivity and magnetism at interfaces of insulating nonmagnetic oxides
- Unraveling the luminescence signatures of chemical defects in polyethylene.
- A new perspective on the process of intrinsic point defects in α-Al₂O₃.
- Visible-light activation of TiO2 photocatalysts: Advances in theory and experiments
- Influence of isolated and clustered defects on electronic and dielectric properties of wüstite
- Effects of intrinsic defects and extrinsic doping on the electronic and photocatalytic properties of Ta3N5
- Determining dilute-limit solvus boundaries in multi-component systems using defect energetics: Na in PbTe and PbS
- Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO.
- Interface Schottky barrier engineering via strain in metal-semiconductor composites.
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