Virtual crystal approximation study of nitridosilicates and oxonitridoaluminosilicates

Journal of Physics and Chemistry of Solids

Volumn 69, Issue 7, 2008, Pages 1861-1868

  Wilson, Dan J ^a   Winkler, Björn ^a   Juarez Arellano, Erick A ^a   Friedrich, Alexandra ^a   Knorr, Karsten ^b   Pickard, Chris J ^c   Milman, Victor ^d  

^a GOETHE UNIVERSITY   (Germany)

^b UNIVERSITY OF KIEL   (Germany)

^c UNIVERSITY OF ST ANDREWS   (United Kingdom)

^d Accelrys Limited UK   (United Kingdom)

Author keywords

A. Inorganic compounds; C. Ab initio calculations; D. Equations of state

Indexed keywords

BARIUM COMPOUNDS; BOND LENGTH; DENSITY FUNCTIONAL THEORY; EQUATIONS OF STATE; SINGLE CRYSTALS;

EQUILIBRIUM STRUCTURES; NITRIDOSILICATES; VIRTUAL CRYSTAL APPROXIMATION (VCA);

SILICATES;

EID: 44549084118     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2008.01.009     Document Type: Article

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