Structural, thermodynamic and optical properties of MgF2 studied from first-principles theory

Journal of Solid State Chemistry

Volumn 184, Issue 2, 2011, Pages 343-350

  Ramesh Babu, K ^a   Bheema Lingam, Ch ^a   Auluck, S ^b   Tewari, Surya P ^a   Vaitheeswaran, G ^a  

^a UNIVERSITY OF HYDERABAD   (India)

^b INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

Band structure; Elastic constants; Optical properties; Thermodynamic properties

Indexed keywords

ALKALINE EARTH FLUORIDES; DIELECTRIC FUNCTIONS; ELECTRON ENERGY-LOSS SPECTRA; EXCHANGE AND CORRELATION FUNCTIONALS; EXPERIMENTAL VALUES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FIRST-PRINCIPLES THEORY; GENERALIZED GRADIENT APPROXIMATIONS; GROUND STATE PROPERTIES; HEAT CAPACITIES; IMAGINARY PARTS; PHONON DENSITY OF STATE; PHOTON ENERGY RANGE; PLANE WAVE; PSEUDOPOTENTIALS; QUASI-HARMONIC DEBYE MODEL; THEORETICAL STUDY; THERMODYNAMICALLY STABLE;

BAND STRUCTURE; DEBYE TEMPERATURE; DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELECTRON ENERGY LOSS SPECTROSCOPY; ENTROPY; FLUORINE COMPOUNDS; FREE ENERGY; LOCAL DENSITY APPROXIMATION; OXIDE MINERALS; PHONONS; REFRACTIVE INDEX; THERMODYNAMICS;

STRUCTURAL PROPERTIES;

EID: 79551685533     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2010.11.025     Document Type: Article

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