Structural, electronic and vibrational properties of tetragonal zirconia under pressure: A density functional theory study

Journal of Physics Condensed Matter

Volumn 21, Issue 48, 2009, Pages

  Milman, Victor ^a   Perlov, Alexander ^a   Refson, Keith ^b   Clark, Stewart J ^c   Gavartin, Jacob ^a   Winkler, Bjoern ^d  

^a Accelrys Limited UK   (United Kingdom)

^b RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^c DURHAM UNIVERSITY   (United Kingdom)

^d GOETHE UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; A-PLANE; CUBIC STRUCTURE; DENSITY-FUNCTIONAL STUDY; PHONON MODE; POWER LAW; PRESSURE DEPENDENCE; PRESSURE-INDUCED PHASE TRANSITION; RAMAN SPECTRA; SOFT MODES; STRUCTURE AND PROPERTIES; TETRAGONAL ZIRCONIA; VIBRATIONAL PROPERTIES;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; PHASE TRANSITIONS; RAMAN SPECTROSCOPY; ZIRCONIA;

PRESSURE EFFECTS;

EID: 72149106532     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/48/485404     Document Type: Article

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