Density functional study of calcium nitride: Refined geometries and prediction of high-pressure phases

Journal of Physical Chemistry C

Volumn 113, Issue 7, 2009, Pages 2943-2949

  Romer, S Rebecca ^a   Schnick, Wolfgang ^a   Kroll, Peter ^b  

^a UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF TEXAS AT ARLINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BULK MODULUS; CALCIUM NITRIDES; DENSITY FUNCTIONAL; DENSITY-FUNCTIONAL STUDIES; HEXAGONAL STRUCTURES; HIGH-PRESSURE BEHAVIORS; HIGH-PRESSURE PHASIS; HIGH-PRESSURE POLYMORPHS; POST-PEROVSKITE STRUCTURES;

CALCIUM; NITRIDES; OXIDE MINERALS; PEROVSKITE; POLYMORPHISM;

DENSITY FUNCTIONAL THEORY;

EID: 65249133521     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp8077002     Document Type: Article

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