First-principles study of structural, electronic and optical properties of BaF2 in its cubic, orthorhombic and hexagonal phases
| Autor: | Ravindra Pandey, Michel Rérat, Huitian Jiang, Clovis Darrigan |
|---|---|
| Přispěvatelé: | Department of Physics, Okayama University, Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux (IPREM), Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2003 |
| Předmět: |
Equation of state
Hexagonal phases High pressure effects in solids 02 engineering and technology Crystal structure Barium fluoride [CHIM.INOR]Chemical Sciences/Inorganic chemistry 01 natural sciences Lattice constant Equations of state of solids 0103 physical sciences Atomic orbitals Probability density function Barium compounds [CHIM]Chemical Sciences General Materials Science 010306 general physics Electronic band structure Bulk modulus Condensed matter physics Optical properties Chemistry Lattice constants Band structure 021001 nanoscience & nanotechnology Condensed Matter Physics [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Crystallography Linear combination of atomic orbitals Phase transitions Direct gap materials Electronic properties Orthorhombic crystal system Density functional theory 0210 nano-technology |
| Zdroj: | Journal of Physics: Condensed Matter Journal of Physics: Condensed Matter, IOP Publishing, 2003, 15 (4), pp.709-718. ⟨10.1088/0953-8984/15/4/310⟩ |
| ISSN: | 0953-8984 1361-648X |
| DOI: | 10.1088/0953-8984/15/4/310⟩ |
| Popis: | cited By 28; International audience; We present the results of a first-principles study on BaF2 in its stable (cubic) and high-pressure phases. A linear combination of atomic orbitals approach in the framework of density functional theory is employed for total energy calculations in cubic, orthorhombic and hexagonal phases of BaF2. A fitting of the energy surface to the equation of state yields the lattice constant and the bulk modulus of these phases at zero pressure which are in good agreement with the corresponding experimental values. Analysis of band structure determines the high-pressure phases to be direct-gap materials and no metallization of BaF2 is predicted to occur for pressures up to 50 GPa. Furthermore, several peaks observed in the spectroscopic experiments have been identified with interband transitions in the cubic BaF2. The calculated mean value of the refractive index is found to increase in going from the cubic to orthorhombic to hexagonal phases of BaF2. |
| Databáze: | OpenAIRE |
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