A study of electronic and optical properties of NaBi(WO4)2: A disordered double tungstate crystal

被引：10
|
作者：
Tyagi, Mohit [2 ]
Singh, S. G. [2 ]
Sangeeta [3 ]
Prasad, R. [1 ]
Auluck, S. [1 ]
Singh, D. J. [4 ]
机构：
[1] Indian Inst Technol, Dept Phys, Kanpur 208016, Uttar Pradesh, India
[2] Bhabha Atom Res Ctr, TPPED, Bombay 400085, Maharashtra, India
[3] Bhabha Atom Res Ctr, P&CD, Bombay 400085, Maharashtra, India
[4] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA
来源：
PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 16期
关键词：
Electronic structure; Scheelite; Double tungstate crystal; Optical properties; GENERALIZED GRADIENT APPROXIMATION; RADIATION HARDNESS; SCHEELITE; EXCHANGE; CAMOO4; PBMOO4; CAWO4; LEAD;
D O I：
10.1016/j.physb.2010.04.057
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Electronic band structure, total and partial density of states and optical properties of NaBi(WO4)(2) (NBW) crystal have been calculated using the first principles full potential linearized augmented plane wave (FP-LAPW) method. The electronic structure thus obtained shows a strong hybridization of W d and 0 p orbitals giving rise to relatively broad bands which are similar to other scheelite tungstates. Structural parameters obtained from Rietveld refinement of X-ray powder diffraction pattern recorded for high quality NBW crystal were further optimized by WIEN2K. Calculations using the generalized gradient approximation (GGA) show that this material exhibits an indirect band gap of 3.2 +/- 0.1 eV. The value of band gap, refractive index and birefringence obtained from first principle calculations are found to be in reasonable agreement with our experimental data. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：3267 / 3271
页数：5
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