Ab initio study of the high-temperature phase transition in crystalline GeO2

Journal of Computational Chemistry

Volumn 34, Issue 27, 2013, Pages 2320-2326

  Deringer, Volker L ^a   Lumeij, Marck ^a   Stoffel, Ralf P ^a   Dronskowski, Richard ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

quartz type; density functional theory; phonons; rutile type; thermochemistry

Indexed keywords

AB INITIO THERMOCHEMISTRIES; COMPUTATIONAL APPROACH; HIGH TEMPERATURE PHASE TRANSITIONS; RUTILE TYPE; RUTILE-TYPE STRUCTURES; THEORETICAL METHODS; THERMOCHEMICAL DATABASE; THERMODYNAMICALLY STABLE;

DENSITY FUNCTIONAL THEORY; GERMANIUM; PHONONS; THERMOCHEMISTRY;

QUARTZ;

EID: 84884901165     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23387     Document Type: Article

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