کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1594966 | 1515685 | 2009 | 4 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4 Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4](/preview/png/1594966.png)
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.
Journal: Solid State Communications - Volume 149, Issues 11–12, March 2009, Pages 425–428