Density functional study of electronic,bonding, and vibrational properties of Ca (NH 2BH 3) 2

Journal of Computational Chemistry

Volumn 33, Issue 9, 2012, Pages 987-997

  Lingam, Ch Bheema ^a   Babu, K Ramesh ^a   Tewari, Surya P ^a   Vaitheeswaran, G ^a  

^a UNIVERSITY OF HYDERABAD   (India)

Author keywords

density functionals; elastic modulli; electronic structure; phonons

Indexed keywords

BAND STRUCTURE CALCULATION; BONDING NATURE; BORN EFFECTIVE CHARGE; CHARGE DENSITY DISTRIBUTIONS; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL STUDY; DIRECT BAND GAP; ELASTIC MODULLI; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FUEL CELL APPLICATION; GROUND STATE PROPERTIES; HIGHER FREQUENCIES; HYDROGEN STORAGE MATERIALS; LOW-FREQUENCY VIBRATION; PHONON DENSITY OF STATE; PLANE-WAVE PSEUDOPOTENTIAL METHOD; VALANCE BANDS; VIBRATIONAL PROPERTIES;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; HYDROGEN STORAGE; PHONONS;

CALCIUM;

EID: 84857448946     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22929     Document Type: Article

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