Shell: A code for lattice dynamics and structure optimisation of ionic crystals

Computer Physics Communications

Volumn 109, Issue 2-3, 1998, Pages 135-143

  Taylor, M B ^a   Barrera, G D ^a,c   Allan, N L ^a   Barron, T H K ^a   Mackrodt, W C ^b  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b UNIVERSITY OF ST ANDREWS   (United Kingdom)

^c UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

Free energy; Ionic crystals; Lattice dynamics; Optimisation; Quasiharmonic; Shell model

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SOFTWARE; CRYSTAL LATTICES; CRYSTAL STRUCTURE; FREE ENERGY; IONS; LATTICE VIBRATIONS;

QUASIHARMONIC LATTICE DYNAMICS; SOFTWARE PACKAGE SHELL;

CRYSTALLINE MATERIALS;

EID: 0032045457     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0010-4655(98)00018-6     Document Type: Article

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