Structural stabilities, elastic and thermodynamic properties of Scandium Chalcogenides via first-principles calculations

Computational Materials Science

Volumn 50, Issue 11, 2011, Pages 3123-3130

  Maachou, A ^a   Aboura, H ^a   Amrani, B ^a   Khenata, R ^a,b   Bin Omran, S ^b   Varshney, Dinesh ^c  

^a UNIVERSITÉ DE MASCARA   (Algeria)

^b KING SAUD UNIVERSITY   (Saudi Arabia)

^c DEVI AHILYA UNIVERSITY   (India)

Author keywords

Elastic constants; FP APW + LO; Phase transition; Scandium Chalcogenides; Structural properties; Thermodynamic properties

Indexed keywords

AUGMENTED PLANE WAVES; ELASTIC PROPERTIES; ELECTRONIC DENSITY; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL CONFIRMATION; FIRST-PRINCIPLES CALCULATION; FP-APW + LO; GENERALIZED GRADIENT APPROXIMATIONS; HEAT CAPACITIES; HIGH PRESSURE; LOCAL ORBITALS; PRESSURE AND TEMPERATURE; PRESSURE DEPENDENCE; QUASI-HARMONIC DEBYE MODEL; STRUCTURAL STABILITIES; THEORETICAL PREDICTION; THERMAL EXPANSION COEFFICIENTS; TOTAL ENERGY;

CALCULATIONS; CHALCOGENIDES; DEBYE TEMPERATURE; ELASTIC CONSTANTS; ELECTRONIC DENSITY OF STATES; LATTICE VIBRATIONS; PHASE TRANSITIONS; SCANDIUM; STABILITY; THERMAL EXPANSION; THERMODYNAMICS;

STRUCTURAL PROPERTIES;

EID: 79960373062     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.05.038     Document Type: Article

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