Phonon and elastic instabilities in rocksalt calcium oxide under pressure: A first-principles study

Journal of Physics Condensed Matter

Volumn 21, Issue 1, 2009, Pages

  Zhang, Jingyun ^a   Kuo, Jer Lai ^a  

^a NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

BRILLOUIN ZONES; CALCIUM OXIDES; CSCL STRUCTURES; DENSITY-FUNCTIONAL THEORIES; ELASTIC INSTABILITIES; FIRST-PRINCIPLES STUDIES; MULLIKEN POPULATION ANALYSIS; PHONON SOFTENING; PHONON-SOFTENING BEHAVIORS; PSEUDOPOTENTIAL PLANE-WAVE METHODS; ROCKSALT; SHEAR MODULUS; SOFTENING BEHAVIORS; STRUCTURAL INSTABILITIES; STRUCTURAL PHASE TRANSITIONS; TOTAL ENERGY METHODS; TRANSITION PRESSURES; TRANSVERSE ACOUSTIC PHONONS; X POINTS; ZONE BOUNDARIES;

CALCIUM; CALCIUM ALLOYS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; ION EXCHANGE; LIME; PHONONS; RAPID SOLIDIFICATION;

PHASE TRANSITIONS;

EID: 63849216580     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/1/015402     Document Type: Article

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