Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon

Journal of Computational Chemistry

Volumn 34, Issue 5, 2013, Pages 346-354

  Erba, Alessandro ^a   Ferrabone, Matteo ^a   Orlando, Roberto ^a   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

ab initio simulation; anisotropic displacement parameters; crystalline silicon; lattice dynamics; X ray structure factors

Indexed keywords

AB INITIO; AB INITIO SIMULATIONS; AB INITIO TECHNIQUES; ANISOTROPIC DISPLACEMENT PARAMETERS; BASIS SETS; CRYSTALLINE SILICONS; DYNAMICAL APPROACHES; DYNAMICAL STRUCTURE; ELECTRON CHARGE DISTRIBUTION; EXPERIMENTAL DETERMINATION; HARMONIC LATTICE; PERIODIC BOUNDARY CONDITIONS; X-RAY STRUCTURE FACTOR;

ANISOTROPY; CRYSTALLINE MATERIALS; LATTICE VIBRATIONS; SILICON;

SOLIDS;

SILICON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CRYSTALLIZATION; QUANTUM THEORY; X RAY DIFFRACTION;

CRYSTALLIZATION; MOLECULAR STRUCTURE; QUANTUM THEORY; SILICON; X-RAY DIFFRACTION;

EID: 84872841873     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23138     Document Type: Article

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