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
复制标题
DOI：
10.1016/j.ssc.2009.01.003
复制
发表时间：
2009-03-01
影响因子：
2.1
通讯作者：
Evarestov, R. A.
中科院分区：
文献类型：
--
作者：
Kalinko, A.;Kuzmin, A.;Evarestov, R. A.
基于密度泛函理论（DFT）和混合Hartree-Fock-DFT理论，采用周期线性组合原子轨道（LCAO）方法，采用六种不同的哈密顿量，对单斜晶系钨酸锌晶体的结构和电子性质进行了从头算量子化学计算.优化的结构参数，带隙和偏态密度所得到的结果与现有的实验数据进行了比较，并观察到最好的协议的混合哈密顿。计算结果表明，钨酸锌是一种宽带隙材料，其直接带隙约为4.6eV，其价带主要为O2 p态，导带底主要为W5 d态. (C)2009爱思唯尔有限公司保留所有权利。
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.