Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4

被引：61
|
作者：
Kalinko, A. [1 ]
Kuzmin, A. [1 ]
Evarestov, R. A. [2 ]
机构：
[1] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia
[2] St Petersburg State Univ, Dept Quantum Chem, Stary Peterhof 198504, Russia
来源：
SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 11-12期
关键词：
ZnWO4; Ab initio calculations; Electronic band structure; GENERALIZED GRADIENT APPROXIMATION; LUMINESCENCE; SCINTILLATOR; POTENTIALS;
D O I：
10.1016/j.ssc.2009.01.003
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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. (C) 2009 Elsevier Ltd. All rights reserved.
引用
收藏
页码：425 / 428
页数：4
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