Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of Ba2ZnWO6

doi:10.1088/1674-1056/22/6/067102

Abstract The electronic structures, optical dielectric functions, elastic properties, and lattice dynamics of Ba₂ZnWO₆ have been investigated by using the generalized gradient approximation. The density of states and distributions of charge density show that O and Ba tend toward ionic bond, but O and W or Zn display the covalent bond character. The calculated energy band structure shows that Ba₂ZnWO₆ is a wide indirect band gap semiconductor. The static value 2.28 of the refractive index is attained. The analysis of the elastic properties of Ba₂ZnWO₆ indicates a rather weak elastic anisotropy. The phonon dispersion is calculated, suggesting no structure instability, which is agreement with the recent low temperature neutron diffraction experiments. The mensurability C_v (phonon heat capacity) as the function of the temperature is also calculated to judge our results for future experiment.

Keywords: semiconductor double perovskite structure density-functional theory

Received: 11 September 2012
Revised: 29 October 2012
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	78.20.-e	(Optical properties of bulk materials and thin films)
	62.20.-x	(Mechanical properties of solids)
	63.20.-e	(Phonons in crystal lattices)

Fund: Project supported by the Fundamental Research Funds for the Central Universities (Grant No. 2013QNA32).

Corresponding Authors: Guo San-Dong
E-mail: gsd@iphy.ac.cn

Cite this article:

Guo San-Dong (郭三栋) Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of Ba₂ZnWO₆ 2013 Chin. Phys. B 22 067102

[1]	Kobayashi K I, Kimura T, Sawada H, Terakura K and Tokura Y 1998 Nature 395 677
[2]	Kobayashi K I, Kimura T, Tomioka Y, Sawada H, Terakura K and Tokura Y 1999 Phys. Rev. B 59 11159
[3]	Tomioka Y, Okuda T, Okimoto Y, Kumai R, Kobayashi K I and Tokura Y 2000 Phys. Rev. B 61 422
[4]	Rogado N S, Li J, Sleight A W and Subramanian M A 2005 Adv. Mater. 17 2225
[5]	Lee K W and Pickett W E 2008 Phys. Rev. B 77 115101
[6]	Wu H P, Qian Y and Lu R F 2011 Appl. Phys. Lett. 99 123116
[7]	Shan Y J, Ozeki A, Luan W, Nakamura T and Itoh M 2001 Ferroelectrics 264 175
[8]	Wu H P, Lu R F, Tan W S, Xiao C Y, Deng K M and Qian Y 2012 Appl. Phys. Lett. 100 132404
[9]	Zhou W L, Zhang Q L, Gao J Y, Liu W P, Ding L H and Yin S T 2011 Chin. Phys. B 20 016101
[10]	Wang J H, Yu Z, Liu G Q and Du Y W 2004 Chin. Phys. 13 90
[11]	Gateshki M, Igartua J M and Hernandez-Bocanegra E 2003 J. Phys.: Condens. Matter 15 6199
[12]	Gateshki M and Igartua J M 2003 J. Phys.: Condens. Matter 15 6749
[13]	Fu W T, Au Y S, Akerboom S and Ijdo D J W 2008 J. Solid State Chem. 181 2523
[14]	Patwe S J, Achary S N, Mathews M D and Tyagi A K 2006 Mater. Chem. Phys. 98 486
[15]	Patwe S J, Achary S N, Mathews M D and Tyagi A K 2005 J. Alloys Compd. 390 100
[16]	Mishra A K, Poswal H K, Acharya S N, Tyagi A K and Sharma S M 2010 Phys. Status Solidi B 247 1773
[17]	Meenakshi S, Vijayakumar V, Achary S N and Tyagi A K 2011 J. Phys. Chem. Solids 72 609
[18]	Bugaris Daniel E, Hodges Jason P, Ashfia Huq and Hans-Conrad zur Loye 2011 J. Solid State Chem. 184 2293
[19]	Brik M G 2012 J. Phys. Chem. Solids 73 252
[20]	Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
[21]	Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[22]	Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2k, an Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz Technische University at Wien, Austria) ISBN 3-9501031-1-2
[23]	Wu Z G and Cohen R E 2006 Phys. Rev. B 73 235116
[24]	MacDonald A H, Pickett W E and Koelling D D 1980 J. Phys. C 13 2675
[25]	Singh D J and Nordstrom L 2006 Plane Waves, Pseudopotentials and the LAPW Method 2nd edn. (New York: Springer)
[26]	Kunes J, Novak P, Schmid R, Blaha P and Schwarz K 2001 Phys. Rev. B 64 153102
[27]	Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys. : Condens. Matter 21 395502
[28]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[29]	Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
[30]	Singh D J 2010 Phys. Rev. B 82 205102
[31]	Guo S D and Liu B G 2011 J. Appl. Phys. 110 073525
[32]	Guo S D and Liu B G 2011 Eur. Phys. Lett. 93 47006
[33]	Singh D J 2010 Phys. Rev. B 82 155145
[34]	Singh D J, Seo S S A and Lee H N 2010 Phys. Rev. B 82 180103
[35]	Guo S D and Liu B G 2012 J. Phys.: Condens. Matter 24 045502
[36]	Guo S D and Liu B G 2012 Chin. Phys. B 21 017101
[37]	Cazzani A and Rovati M 2003 Int. J. Solids and Struct. 40 1713
[38]	Guo S D and Liu B G 2013 Physica B: Condens. Matter. 408 110
[39]	Stokes H T, Hatch D M and Campbell B J 2007 ISOTROPY, stokes.byu.edu/isotropy.html.
[40]	Gateshki M and Igartua J M 2004 J. Phys.: Condens. Matter 16 6639

[1]	First-principles study of the bandgap renormalization and optical property of β-LiGaO₂ Dangqi Fang(方党旗). Chin. Phys. B, 2023, 32(4): 047101.
[2]	Mode characteristics of VCSELs with different shape and size oxidation apertures Xin-Yu Xie(谢新宇), Jian Li(李健), Xiao-Lang Qiu(邱小浪), Yong-Li Wang(王永丽), Chuan-Chuan Li(李川川), Xin Wei(韦欣). Chin. Phys. B, 2023, 32(4): 044206.
[3]	Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Chin. Phys. B, 2023, 32(3): 037501.
[4]	Crystal and electronic structure of a quasi-two-dimensional semiconductor Mg₃Si₂Te₆ Chaoxin Huang(黄潮欣), Benyuan Cheng(程本源), Yunwei Zhang(张云蔚), Long Jiang(姜隆), Lisi Li(李历斯), Mengwu Huo(霍梦五), Hui Liu(刘晖), Xing Huang(黄星), Feixiang Liang(梁飞翔), Lan Chen(陈岚), Hualei Sun(孙华蕾), and Meng Wang(王猛). Chin. Phys. B, 2023, 32(3): 037802.
[5]	Experiment and simulation on degradation and burnout mechanisms of SiC MOSFET under heavy ion irradiation Hong Zhang(张鸿), Hongxia Guo(郭红霞), Zhifeng Lei(雷志锋), Chao Peng(彭超), Zhangang Zhang(张战刚), Ziwen Chen(陈资文), Changhao Sun(孙常皓), Yujuan He(何玉娟), Fengqi Zhang(张凤祁), Xiaoyu Pan(潘霄宇), Xiangli Zhong(钟向丽), and Xiaoping Ouyang(欧阳晓平). Chin. Phys. B, 2023, 32(2): 028504.
[6]	A field-effect WSe₂/Si heterojunction diode Rui Yu(余睿), Zhe Sheng(盛喆), Wennan Hu(胡文楠), Yue Wang(王越), Jianguo Dong(董建国), Haoran Sun(孙浩然), Zengguang Cheng(程增光), and Zengxing Zhang(张增星). Chin. Phys. B, 2023, 32(1): 018505.
[7]	Site selective 5f electronic correlations in β-uranium Ruizhi Qiu(邱睿智), Liuhua Xie(谢刘桦), and Li Huang(黄理). Chin. Phys. B, 2023, 32(1): 017101.
[8]	Single-mode lasing in a coupled twin circular-side-octagon microcavity Ke Yang(杨珂), Yue-De Yang(杨跃德), Jin-Long Xiao(肖金龙), and Yong-Zhen Huang(黄永箴). Chin. Phys. B, 2022, 31(9): 094205.
[9]	Lateral characteristics improvements of DBR laser diode with tapered Bragg grating Qi-Qi Wang(王琦琦), Li Xu(徐莉)^†, Jie Fan(范杰)^‡, Hai-Zhu Wang(王海珠), and Xiao-Hui Ma(马晓辉). Chin. Phys. B, 2022, 31(9): 094204.
[10]	Multi-target ranging using an optical reservoir computing approach in the laterally coupled semiconductor lasers with self-feedback Dong-Zhou Zhong(钟东洲), Zhe Xu(徐喆), Ya-Lan Hu(胡亚兰), Ke-Ke Zhao(赵可可), Jin-Bo Zhang(张金波),Peng Hou(侯鹏), Wan-An Deng(邓万安), and Jiang-Tao Xi(习江涛). Chin. Phys. B, 2022, 31(7): 074205.
[11]	Effect of strain on charge density wave order in α-U Liuhua Xie(谢刘桦), Hongkuan Yuan(袁宏宽), and Ruizhi Qiu(邱睿智). Chin. Phys. B, 2022, 31(6): 067103.
[12]	High power semiconductor laser array with single-mode emission Peng Jia(贾鹏), Zhi-Jun Zhang(张志军), Yong-Yi Chen(陈泳屹), Zai-Jin Li(李再金), Li Qin(秦莉), Lei Liang(梁磊), Yu-Xin Lei(雷宇鑫), Cheng Qiu(邱橙), Yue Song(宋悦), Xiao-Nan Shan(单肖楠), Yong-Qiang Ning(宁永强), Yi Qu(曲轶), and Li-Jun Wang(王立军). Chin. Phys. B, 2022, 31(5): 054209.
[13]	Ferroelectric Ba_0.75Sr_0.25TiO₃ tunable charge transfer in perovskite devices Zi-Xuan Chen(陈子轩), Jia-Lin Sun(孙家林), Qiang Zhang(张强), Chong-Xin Qian(钱崇鑫), Ming-Zi Wang(王明梓), and Hong-Jian Feng(冯宏剑). Chin. Phys. B, 2022, 31(5): 057202.
[14]	Doublet luminescence due to coexistence of excitons and electron-hole plasmas in optically excited CH₃NH₃PbBr₃ single crystal Jie Wang(王杰), Guang-Zhe Ma(马广哲), Lu Cao(曹露), Min Gao(高敏), and Dong Shi(石东). Chin. Phys. B, 2022, 31(4): 047104.
[15]	Structure design for high performance n-type polymer thermoelectric materials Qi Zhang(张奇), Hengda Sun(孙恒达), and Meifang Zhu(朱美芳). Chin. Phys. B, 2022, 31(2): 028506.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of Ba2ZnWO6

Cite this article:

Online attention

Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of Ba₂ZnWO₆