Keyword

supercell geometry optimization

Description: A computational method that relaxes atomic positions and often cell dimensions in periodic supercells to determine stable crystal geometries.

Primary topic: Thermal properties of materials (97%)

Related topic: Thermal properties of materials (97%)

OpenAlex ID: keywords/supercell-geometry-optimization

Ab initiophonon dynamics of rhodium from a generalized supercell approach

1998 · R. Heid, K.-P. Bohnen, et al. · Physical review. B, Condensed matter · 20

Electronic transport properties of graphene/Al2O3 (0001) interface

2017 · M.S. Gusmão, Angsula Ghosh, et al. · Current Applied Physics · 7

First-principles study of Fe:Mg:LiTaO3 crystals

2019 · Jin-Ling Liang, Yun Zhang, et al. · Acta Physica Sinica · 1

FIRST-PRINCIPLES CALCULATION OF AlN ELECTRONIC STRUCTUREBY DOPING WITH MG AND CD

2009 · Yucheng Dong · 华南师范大学学报（自然科学版）

First-principles Calculation of AlN Electronic Structure by Doping with Zn and Cd

2009 · Lin Zhu · Chinese Journal of Luminescence

THE FIRST-PRINCIPLE CALCULATION OF AlN ELECTRONIC STRUCTUREBY DOPING WITH Mg AND Cd

2009 · Lin Zhu · Journal of South China Normal University

First-principles Calculation of AlN Electronic Structure by Doping with Mg and Zn

2007 · Zhang Li · Acta Physico-Chimica Sinica

Theoretical study of the Be_xZn_(1-x)O alloys and Mg-doped Be_xZn_(1-x)O alloys

2007 · Bing Xiao · Journal of Functional Biomaterials

First-principles lattice thermal conductivity calculation for Rb2P3 / Fmmm (69) / materials id 2079

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for K4Ru2Cl10O / I4/mmm (139) / materials id 560515

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for RbInTe2 / I4/mcm (140) / materials id 22255

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for Ba9(LaS6)2 / C2/m (12) / materials id 675219

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for Rb2SrP2O7 / C2/c (15) / materials id 14354

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for Bi2OF4 / C2/c (15) / materials id 753309

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for LaTmO3 / Pnma (62) / materials id 13374

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for SiAs2 / Pbam (55) / materials id 978553

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for K3Na3(NO4)2 / Pbcn (60) / materials id 557181

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for SrSeO4 / P2_1/c (14) / materials id 4092

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for BaPS3 / P2_1/c (14) / materials id 11006

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for AgAuF4 / I4/mcm (140) / materials id 16060

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for NaBe4SbO7 / P6_3mc (186) / materials id 8075

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for Nb3Cl5O2 / Pnnm (58) / materials id 29924

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for TlAgTe / Pnma (62) / materials id 5874

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for CsAu / Pm-3m (221) / materials id 2667

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

First-principles lattice thermal conductivity calculation for BaYF5 / P2_1/m (11) / materials id 778102

· Atsushi Togo · Institutional Repositories DataBase (IRDB)

Works count: 1,652

Citation count: 28