ElaStic: A tool for calculating second-order elastic constants from first principles

Computer Physics Communications

Volumn 184, Issue 8, 2013, Pages 1861-1873

  Golesorkhtabar, Rostam ^a,b   Pavone, Pasquale ^a,b,c   Spitaler, Jürgen ^a,b   Puschnig, Peter ^a,d   Draxl, Claudia ^a,c  

^a UNIVERSITY OF LEOBEN   (Austria)

^b MATERIALS CENTER LEOBEN FORSCHUNG GMBH   (Austria)

^c Institut fur Physik   (Germany)

^d UNIVERSITY OF GRAZ   (Austria)

Author keywords

Density functional theory; Elasticity; First principles calculations; Second order elastic constants

Indexed keywords

ELASTIC COMPLIANCE; FIRST-PRINCIPLES CALCULATION; INDEPENDENT COMPONENTS; MATERIALS SCIENCE AND TECHNOLOGY; NUMERICAL DERIVATIVES; POLYNOMIAL FUNCTIONS; SECOND ORDERS; STRESS CALCULATIONS;

CALCULATIONS; DEFORMATION; DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELASTICITY;

TENSORS;

EID: 84877705775     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2013.03.010     Document Type: Article

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