Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations

Journal of Chemical Physics

Volumn 129, Issue 23, 2008, Pages

  Hu, Chao Hao ^a,b   Oganov, A R ^c,d   Wang, Y M ^e   Zhou, H Y ^b   Lyakhov, A ^c   Hafner, J ^f  

^a IFP ENERGIES NOUVELLES   (France)

^b GUILIN UNIVERSITY OF ELECTRONIC TECHNOLOGY   (China)

^c ETH ZURICH   (Switzerland)

^d MOSCOW STATE UNIVERSITY   (Russian Federation)

^e INSTITUTE OF METAL RESEARCH   (China)

^f UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DESORPTION; ELECTRONIC STRUCTURE; EVOLUTIONARY ALGORITHMS; GLOBAL OPTIMIZATION; HYDROGEN; HYDROGEN STORAGE; STRUCTURAL OPTIMIZATION; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

AB INITIO; AMBIENT PRESSURES; BAND GAPS; COVALENT BONDINGS; CRYSTAL STRUCTURE PREDICTIONS; ENERGY CALCULATIONS; ENTHALPIES OF FORMATIONS; EVOLUTIONARY SIMULATIONS; FINITE TEMPERATURES; FUNCTIONAL THEORIES; HIGH PRESSURES; HYDROGEN DESORPTIONS; LOW ACTIVATIONS; POINT ENERGIES; SPACE GROUPS; STRUCTURAL TRANSITIONS; TETRAHEDRAL COMPLEXES; TYPE STRUCTURES;

CRYSTAL STRUCTURE;

EID: 57849146495     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3021079     Document Type: Article

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