First-principles study of the structural and thermodynamic properties of AsNMg3 antiperovskite

Physica B: Condensed Matter

Volumn 403, Issue 17, 2008, Pages 2649-2653

  Belaroussi, Tayeb ^a   Benmessabih, Tounsi ^a,b   Hamdache, Fatima ^a   Amrani, Bouhalouane ^b  

^a UNIVERSITÉ DES SCIENCES ET DE LA TECHNOLOGIE D ORAN MOHAMED BOUDIAF   (Algeria)

^b UNIVERSITÉ DE MASCARA   (Algeria)

Author keywords

Antiperovskite compounds; FP LAPW; Quasi harmonic Debye model; Thermodynamic properties

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELASTIC MODULI; HARMONIC ANALYSIS; LATTICE CONSTANTS; LITHIUM BATTERIES; PROGRAMMING THEORY; THERMAL EXPANSION; THERMAL SPRAYING; THERMODYNAMICS;

ANTIPEROVSKITE COMPOUNDS; BULK MODULUS; DEBYE MODELS; DENSITY FUNCTIONAL; ELASTIC PROPERTIES; FIRST-PRINCIPLES STUDIES; FP-LAPW; FP-LAPW + LO; FULL-POTENTIAL LINEARIZED AUGMENTED PLANE WAVES; GENERALIZED GRADIENTS; GROUND-STATE PROPERTIES; LOCAL ORBITALS; PHONONIC EFFECTS; PRESSURE DERIVATIVES; QUASI-HARMONIC DEBYE MODEL; TEMPERATURE RANGES; THERMAL EXPANSION CO-EFFICIENT; WHOLE PRESSURE RANGES;

THERMODYNAMIC PROPERTIES;

EID: 60249103652     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2008.01.047     Document Type: Article

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