4.6 Article

Anisotropic charge screening and supercell size convergence of defect formation energies

Related references

Note: Only part of the references are listed.
Article Physics, Condensed Matter

First-principles study of electronic, dynamical and thermodynamic properties of Li2TiO3

Z. Wan et al.

EUROPEAN PHYSICAL JOURNAL B (2012)

Article Physics, Condensed Matter

First principles study of phosphorus and boron substitutional defects in Si-XII

Brad D. Malone et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2012)

Article Materials Science, Multidisciplinary

Finite-size supercell correction schemes for charged defect calculations

Hannu-Pekka Komsa et al.

PHYSICAL REVIEW B (2012)

Article Chemistry, Physical

Atomistic Simulation of the Structural, Thermodynamic, and Elastic Properties of Li2TiO3

Samuel T. Murphy et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

Article Chemistry, Inorganic & Nuclear

Structural, electronic properties and chemical bonding in protonated lithium metallates Li2-xHx MO3(M = Ti, Zr, Sn)

I. R. Shein et al.

JOURNAL OF STRUCTURAL CHEMISTRY (2011)

Article Physics, Condensed Matter

Electrostatic interactions between charged defects in supercells

Christoph Freysoldt et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2011)

Article Materials Science, Multidisciplinary

System-size convergence of point defect properties: The case of the silicon vacancy

Fabiano Corsetti et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Understanding and correcting the spurious interactions in charged supercells

Samuel E. Taylor et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Single step synthesis of Li2TiO3 powder

Amit Sinha et al.

JOURNAL OF NUCLEAR MATERIALS (2010)

Article Materials Science, Ceramics

New high Q microwave dielectric ceramics with rock salt structures: (1-x)Li2TiO3 + xMgO system (0 <= x <= 0.5)

J. J. Bian et al.

JOURNAL OF THE EUROPEAN CERAMIC SOCIETY (2010)

Article Chemistry, Physical

Combined 6,7Li NMR and Molecular Dynamics Study of Li Diffusion in Li2TiO3

M. Vijayakumar et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2009)

Article Materials Science, Multidisciplinary

Issues in first-principles calculations for defects in semiconductors and oxides

Risto M. Nieminen

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2009)

Article Materials Science, Multidisciplinary

Accurate prediction of defect properties in density functional supercell calculations

Stephan Lany et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2009)

Article Chemistry, Multidisciplinary

Theory of Defects in One-Dimensional Systems: Application to Al-Catalyzed Si Nanowires

Riccardo Rurali et al.

NANO LETTERS (2009)

Article Materials Science, Multidisciplinary

Crystal growth and structure refinement of monoclinic Li2TiO3

Kunimitsu Kataoka et al.

MATERIALS RESEARCH BULLETIN (2009)

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 Chemistry, Physical

Visible light response of AgLi1/3M2/3O2 (M = Ti and Sn) synthesized from layered Li2MO3 using molten AgNO3

Yasuhiro Hosogi et al.

JOURNAL OF MATERIALS CHEMISTRY (2008)

Article Materials Science, Multidisciplinary

Electrostatics in periodic boundary conditions and real-space corrections

Ismaila Dabo et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

Variational density-functional perturbation theory for dielectrics and lattice dynamics

K Refson et al.

PHYSICAL REVIEW B (2006)

Article Crystallography

First principles methods using CASTEP

SJ Clark et al.

ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)

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 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 Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Inorganic & Nuclear

Electronic structure and chemical bonding in monoclinic and cubic Li2-xHxTiO3 (0 ≤ x ≤ 2)

VM Zainullina et al.

JOURNAL OF STRUCTURAL CHEMISTRY (2003)

Article Materials Science, Multidisciplinary

Breeding blanket concepts for fusion and materials requirements

AR Raffray et al.

JOURNAL OF NUCLEAR MATERIALS (2002)

Article Physics, Multidisciplinary

Charged local defects in extended systems

PA Schultz

PHYSICAL REVIEW LETTERS (2000)