4.4 Article

Density functional theory calculations of defect energies using supercells

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Materials Science, Multidisciplinary

Supercell size scaling of density functional theory formation energies of charged defects

N. D. M. Hine et al.

PHYSICAL REVIEW B (2009)

Article Physics, Multidisciplinary

Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations

Christoph Freysoldt et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Condensed Matter

Ab initio study of the diffusion mechanisms of gallium in a silicon matrix

K. Levasseur-Smith et al.

EUROPEAN PHYSICAL JOURNAL B (2008)

Article Physics, Applied

Numerical characterization of the Ga interstitial self-diffusion mechanisms in GaAs

Kevin Levasseur-Smith et al.

JOURNAL OF APPLIED PHYSICS (2008)

Article Physics, Applied

Density-functional-theory calculations for silicon vacancy migration

A. F. Wright et al.

JOURNAL OF APPLIED PHYSICS (2008)

Article Materials Science, Multidisciplinary

Defect structures in the silver halides

D. J. Wilson et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

First-principles calculation of the O vacancy in ZnO: A self-consistent gap-corrected approach

Tula R. Paudel et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

Relative concentration and structure of native defects in GaP -: art. no. 195213

A Höglund et al.

PHYSICAL REVIEW B (2005)

Review Physics, Applied

First-principles calculations for defects and impurities: Applications to III-nitrides

CG Van de Walle et al.

JOURNAL OF APPLIED PHYSICS (2004)

Article Materials Science, Multidisciplinary

Overcoming the doping bottleneck in semiconductors

SH Wei

COMPUTATIONAL MATERIALS SCIENCE (2004)

Article Materials Science, Multidisciplinary

Finite-size scaling as a cure for supercell approximation errors in calculations of neutral native defects in InP

CWM Castleton et al.

PHYSICAL REVIEW B (2004)

Article Materials Science, Multidisciplinary

Diffusion of hydrogen in perfect, p-type doped, and radiation-damaged 4H-SiC -: art. no. 233202

B Aradi et al.

PHYSICAL REVIEW B (2004)

Article Physics, Condensed Matter

Ab initio study of neutral vacancies in InP using supercells and finite size scaling

CWM Castleton et al.

PHYSICA B-CONDENSED MATTER (2003)

Article Physics, Condensed Matter

Charge corrections for supercell calculations of defects in semiconductors

U Gerstmann et al.

PHYSICA B-CONDENSED MATTER (2003)

Article Physics, Multidisciplinary

Solution of Poisson's equation for finite systems using plane-wave methods

A Castro et al.

CANADIAN JOURNAL OF PHYSICS (2003)

Article Materials Science, Multidisciplinary

Structure of the [ZnIn-VP] defect complex in Zn-doped InP -: art. no. 085203

CWM Castleton et al.

PHYSICAL REVIEW B (2003)

Article Physics, Fluids & Plasmas

Energy correction for isolated impurities under periodic boundary conditions

H Nozaki et al.

PHYSICAL REVIEW E (2000)

Article Physics, Multidisciplinary

Charged local defects in extended systems

PA Schultz

PHYSICAL REVIEW LETTERS (2000)