First-principles determination of the ground-state structure of LiBH4

Physical Review Letters

Volumn 104, Issue 21, 2010, Pages

  Tekin, Adem ^a   Caputo, Riccarda ^b   Züttel, Andreas ^b  

^a ISTANBUL TECHNICAL UNIVERSITY   (Turkey)

^b SWISS FEDERAL LABORATORIES FOR MATERIALS SCIENCE AND TECHNOLOGY   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

FIRST-PRINCIPLES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; GROUND-STATE ENERGIES; GROUND-STATE STRUCTURES; HIGH-TEMPERATURE STRUCTURE; LATTICE INSTABILITY; ORTHOGONAL STRUCTURES; PNMA SYMMETRY; SEARCH METHOD;

DENSITY FUNCTIONAL THEORY; GROUND STATE; QUANTUM CHEMISTRY;

SIMULATED ANNEALING;

EID: 77953115301     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.104.215501     Document Type: Article

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