Pressure induced structural phase transition in solid oxidizer KClO 3: A first-principles study

Journal of Chemical Physics

Volumn 138, Issue 17, 2013, Pages

  Yedukondalu, N ^a   Ghule, Vikas D ^a   Vaitheeswaran, G ^a  

^a UNIVERSITY OF HYDERABAD   (India)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL PERTURBATION THEORY; EXPERIMENTAL OBSERVATION; FIRST-ORDER PHASE TRANSITIONS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATIONS; SEMI-EMPIRICAL DISPERSIONS; SINGLE CRYSTAL ELASTIC CONSTANTS; STRUCTURAL PHASE TRANSITION;

DECOMPOSITION; PHONONS;

CALCULATIONS;

EID: 84877756032     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4802722     Document Type: Article

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