A density-functional and molecular-dynamics study on the physical properties of yttrium-doped tantalum oxynitride

Journal of Solid State Chemistry

Volumn 179, Issue 8, 2006, Pages 2265-2270

  Wolff, H ^a   Schilling, H ^b   Lerch, M ^b   Dronskowski, R ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

Crystal structure; Density functional theory; Ionic ordering; Molecular dynamic simulations; Oxynitrides

Indexed keywords

CRYSTALLOGRAPHY; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; TANTALUM COMPOUNDS; X RAY DIFFRACTION;

DENSITY FUNCTIONAL THEORY; IONIC ORDERING; MOLECULAR DYNAMIC SIMULATIONS; OXYNITRIDES;

NITRIDES;

EID: 33746503002     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2006.01.055     Document Type: Article

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