First-principles study of the electronic structure of PbF < inf> 2 in the cubic, orthorhombic, and hexagonal phases
Document Type
Article
Publication Date
5-12-2004
Abstract
The results of electronic structure calculations for PbF2 in ambient and high-pressure phases are reported here. We employ the linear combination of atomic orbital-density functional theory approximation using the CRYSTAL program package whose capabilities were expanded to include the so-called soft-core pseudopotentials with higher-order components (e.g. d, f, and g) of the angular momentum terms for heavier atoms in the periodic table. The band structure and density of states of the cubic, orthorhombic, and hexagonal phases were calculated. A direct band gap at X is predicted for the cubic phase, whereas an indirect band gap is predicted for the high-pressure phases. The density of states reveals hybridization features involving Pb s and F p orbitals in the upper valence band of PbF2.
Publication Title
Journal of Physics Condensed Matter
Recommended Citation
Jiang, H.,
Orlando, R.,
Blanco, M.,
&
Pandey, R.
(2004).
First-principles study of the electronic structure of PbF < inf> 2 in the cubic, orthorhombic, and hexagonal phases.
Journal of Physics Condensed Matter,
16(18), 3081-3088.
http://doi.org/10.1088/0953-8984/16/18/009
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