The pressure induced B1B2 phase transition of alkaline halides and alkaline earth chalcogenides. A first principles investigation

Journal of Solid State Chemistry

Volumn 184, Issue 5, 2011, Pages 1079-1084

  Potzel, Oliver ^a   Taubmann, Gerhard ^a  

^a Institute of Theoretical Chemistry   (Germany)

Author keywords

DFT; Enthalpy of activation; Phase transition; Root of matrix

Indexed keywords

ALKALINE EARTH; ALKALINE HALIDE; B2 STRUCTURES; BULK MODULUS; CELL VOLUME; DFT; DFT CALCULATION; ENTHALPIES OF ACTIVATION; ENTHALPY OF ACTIVATION; FIRST-PRINCIPLES INVESTIGATIONS; LANTHANIDES; PNICTIDES; PRESSURE DERIVATIVES; ROOT OF MATRIX; TRANSITION MATRICES; TRANSITION PATHS; TRANSITION PRESSURE;

ALKALINE EARTH METALS; CHALCOGENIDES; ENTHALPY; EQUATIONS OF STATE; RARE EARTH ELEMENTS;

PHASE TRANSITIONS;

EID: 79955600642     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2011.03.027     Document Type: Article

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