Lattice dynamics and electronic properties of the scintillator host material: Barium hafnate

The electronic properties of barium hafnate were studied using the density functional theory. It is found that barium hafnate is an indirect band gap insulator. The phonon frequencies and dielectric constants have been calculated, using density functional perturbation theory. Based on the calculated...

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Bibliographic Details
Published in:Solid state communications 2008-07, Vol.147 (1), p.1-3
Main Author: Vali, R.
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
D. Electronic band structure
D. Light output
D. Phonons
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Lattice dynamics
Other inorganic compounds
Phonon states and bands, normal modes, and phonon dispersion
Phonons and vibrations in crystal lattices
Physics
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Summary:The electronic properties of barium hafnate were studied using the density functional theory. It is found that barium hafnate is an indirect band gap insulator. The phonon frequencies and dielectric constants have been calculated, using density functional perturbation theory. Based on the calculated physical values and by following the Lempicki and Wojtowicz formulation we evaluated the saturation value of the light output for barium hafnate, which is in good agreement with the experimental value.
ISSN:0038-1098
1879-2766
DOI:10.1016/j.ssc.2008.04.035