Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4 |
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| Authors: | A. Kalinko A. Kuzmin R.A. Evarestov |
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| Affiliation: | 1. Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, LV-1063 Riga, Latvia;2. Department of Quantum Chemistry, St.Petersburg State University, 26 Universitetskiy Prospekt, Stary Peterhof 198504, Russia;1. Ural Federal University, 19 Mira St., Ekaterinburg, 620002, Russia;2. Institute of Industrial Ecology, Russian Academy of Sciences, 20 S. Kovalevskaya St., 620219 Ekaterinburg, Russia;1. Institute for Inorganic Chemistry, University of Bonn, Roemerstr. 164, Bonn 53117, Germany;2. Max Planck Institute for Solid State Research, Heisenbergstr. 1, Stuttgart 70569, Germany |
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| 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. |
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