Article ID Journal Published Year Pages File Type
1594966 Solid State Communications 2009 4 Pages PDF
Abstract

Ab initio quantum chemistry calculations of the structural and electronic properties of monoclinic wolframite-type ZnWO4 crystal have been performed within the periodic linear combination of atomic orbitals (LCAO) method using six different Hamiltonians, based on density functional theory (DFT) and hybrid Hartree-Fock-DFT theory. The obtained results for optimized structural parameters, band gap and partial density of states are compared with available experimental data, and the best agreement is observed for hybrid Hamiltonians. The calculations show that zinc tungstate is a wide band gap material, with the direct gap about 4.6 eV, whose valence band has largely O 2p character, whereas the bottom of conduction band is dominated by W 5d states.

Related Topics
Physical Sciences and Engineering Materials Science Materials Science (General)
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