Ab initio study of the structural, elastic, vibrational and thermodynamic properties of the hexagonal boron nitride: Performance of LDA and GGA

Physica B: Condensed Matter

Volumn 405, Issue 13, 2010, Pages 2785-2794

  Hamdi, Ilyes ^a,b   Meskini, Noureddine ^c  

^a Electro technics and Automatics   (Tunisia)

^b UNIVERSITY OF GAFSA   (Tunisia)

^c FACULTÉ DES SCIENCES DE TUNIS   (Tunisia)

Author keywords

Elastic constants; Grneisen mode parameters; Heat capacity; Linear thermal expansions; Phonon modes

Indexed keywords

AB INITIO STUDY; ANHARMONIC; ANHARMONIC CORRECTION; BULK MODULUS; CONSTANT PRESSURES; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FIRST-PRINCIPLES; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; HEAT CAPACITIES; HELMHOLTZ FREE ENERGY; HEXAGONAL BORON NITRIDE; HEXAGONAL BORON NITRIDE (H-BN); HIGH TEMPERATURE; IN-PLANE; LATTICE PARAMETERS; LINEAR THERMAL EXPANSIONS; OUT-OF-PLANE; PHONON FREQUENCIES; PHONON MODE; PLANE WAVE; PSEUDOPOTENTIALS; QUANTUM MECHANICAL; ROOM TEMPERATURE; STRUCTURAL PARAMETER; THERMAL EQUATIONS; THERMAL EXPANSION COEFFICIENTS;

BORON; DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELASTIC MODULI; EQUATIONS OF STATE; FREE ENERGY; LATTICE CONSTANTS; MECHANICAL PROPERTIES; NITRIDES; PERTURBATION TECHNIQUES; PHONONS; QUANTUM THEORY; SPECIFIC HEAT; TEMPERATURE; THERMAL EXPANSION; THERMAL STRESS; THERMODYNAMICS;

BORON NITRIDE;

EID: 77954242098     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2010.03.070     Document Type: Article

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