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Supercell size scaling of density functional theory formation energies of charged defects
46/46 checkable references clean · checked 2026-07-23
Every reference with a DOI in the deposited reference list resolved to a known work in Crossref or DataCite at the dated check, and none carried a retraction, withdrawal, or removal notice.
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The 46 checked references that resolve
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Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients
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Self-consistent pseudopotential method for localized configurations: Molecules
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Origins of Coexistence of Conductivity and Transparency in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>SnO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1103/PhysRevB.63.075205
Intrinsic<i>n</i>-type versus<i>p</i>-type doping asymmetry and the defect physics of ZnO
resolves10.1146/annurev.matsci.35.101503.091652
THE OXIDATION OF NIAL: What Can We Learn from Ab Initio Calculations?
resolves10.1103/PhysRevLett.67.2339
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
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Solution of MgO, CaO, and TiO
<sub>2</sub>
in α‐AI
<sub>2</sub>
O
<sub>3</sub>
resolves10.1103/PhysRevB.25.1006
Defect energetics in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Al</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and rutile Ti<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1002/pssb.200301961
First‐principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al<sub>2</sub>O<sub>3</sub>
resolves10.1103/PhysRevLett.93.225502
First Principles Analysis of the Stability and Diffusion of Oxygen Vacancies in Metal Oxides
resolves10.1103/PhysRevB.56.7277
<b><i>Ab initio</i></b>calculations for the neutral and charged O vacancy in sapphire
resolves10.1111/j.1151-2916.2002.tb00041.x
First‐Principles Calculations of Anion Vacancies in Oxides and Nitrides
resolves10.1103/PhysRevB.68.085110
First-principles calculations of intrinsic defects in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Al</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1103/PhysRevB.41.7892
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
resolves10.1103/PhysRevB.23.5048
Self-interaction correction to density-functional approximations for many-electron systems
resolves10.1063/1.325494
High-pressure single-crystal structure determinations for ruby up to 90 kbar using an automatic diffractometer
resolves10.1103/PhysRevB.70.085415
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Sr</mml:mi><mml:mi mathvariant="normal">Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mo>×</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images
resolves10.1103/PhysRevB.57.9642
Defect physics of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CuInSe</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>chalcopyrite semiconductor
resolves10.1103/PhysRevLett.84.1232
Microscopic Origin of the Phenomenological Equilibrium “Doping Limit Rule” in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="italic">n</mml:mi></mml:math>-Type III-V Semiconductors
resolves10.1103/PhysRevB.30.1853
Calculation of the total energy of charged point defects using the Green's-function technique
resolves10.1103/PhysRevB.77.115139
Electrostatics in periodic boundary conditions and real-space corrections
resolves10.1088/0022-3719/18/5/005
The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method
resolves10.1103/PhysRevB.73.035215
Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the<i>ab initio</i>dielectric constant
resolves10.1103/PhysRevB.71.035206
Density-functional calculations of defect formation energies using supercell methods: Defects in diamond
resolves10.1016/j.elspec.2003.08.003
Luminescent centres F and F+ in α-alumina detected by cathodoluminescence technique
resolves10.1111/j.1151-2916.1978.tb09249.x
The Dominant Type of Atomic Disorder in α‐Al
<sub>2</sub>
O
<sub>3</sub>
The 2 references without a DOI — listed, not checked
no DOI — not checkedThe Defect Chemistry of Metal Oxides
no DOI — not checkedPhysRevB.79.024112Cc46R1
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