First principles calculations of structural, electronic and thermodynamic properties of SrS, SrSe, SrTe compounds and SrS1-xSex alloy

Physics Procedia

Volumn 2, Issue 3, 2009, Pages 1205-1212

  Labidi, S ^a   Meradji, H ^a   Labidi, M ^a   Ghemid, S ^a   Drablia, S ^a   El Haj Hassan, F ^b  

^a BADJI MOKHTAR UNIVERSITY   (Algeria)

^b LEBANESE UNIVERSITY   (Lebanon)

Author keywords

Ab initio; Critical temperatures; FP LAPW; Gap bowing

Indexed keywords

AB INITIO; BAND STRUCTURE CALCULATION; BULK MODULUS; CRITICAL TEMPERATURES; ELECTRONIC BAND STRUCTURE; EXCHANGE-CORRELATION POTENTIAL; EXPERIMENTAL DATA; FIRST-PRINCIPLES CALCULATION; FP-LAPW; FULL POTENTIAL-LINEARIZED AUGMENTED PLANE WAVES; GAP BOWING; GENERALIZED GRADIENT APPROXIMATIONS; GROUND STATE PROPERTIES; LATTICE PARAMETERS; LINEAR CONCENTRATION; THEORETICAL CALCULATIONS; VEGARD'S LAW;

ALLOYS; BAND STRUCTURE; CERIUM ALLOYS; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; ELECTRONIC PROPERTIES; LATTICE CONSTANTS; LITHIUM BATTERIES; SODIUM CHLORIDE; TEMPERATURE; THERMODYNAMIC STABILITY; THERMODYNAMICS;

STRUCTURAL PROPERTIES;

EID: 73649086245     PISSN: 18753884     EISSN: 18753892     Source Type: Conference Proceeding    
DOI: 10.1016/j.phpro.2009.11.083     Document Type: Article

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