The Electronic Structures and Optical Properties of Substituted Rare-Earth Manganite Tb1?xYbxMnO3

doi:10.1088/0256-307X/30/5/053601

Chin. Phys. Lett.

2013, Vol. 30

Issue (5): 053601 DOI: 10.1088/0256-307X/30/5/053601

ATOMIC AND MOLECULAR PHYSICS

The Electronic Structures and Optical Properties of Substituted Rare-Earth Manganite Tb_1?xYb_xMnO₃

CAI Lu-Gang, LIU Fa-Min^**, ZHONG Wen-Wu, ZHANG Dian

School of Physics and Nuclear Energy Engineering, Key Laboratory of Micro-nano Measurement-Manipulation and Physics, Beihang University, Beijing 100191

Cite this article:

CAI Lu-Gang, LIU Fa-Min, ZHONG Wen-Wu et al 2013 Chin. Phys. Lett. 30 053601

Download: PDF(768KB)
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks

Abstract The electronic structures and optical properties of Tb_1?xYb_xMnO₃ as a function of Yb element content x are investigated by employing the first-principles method. The calculation results indicate that the electronic states associated with the Yb element are dominated gradually and the inner electronic states move to the lower energy level with the increasing x. The dielectric function and other optical properties of Tb_1?xYb_xMnO₃ such as the reflectance spectra are obtained and the results indicate that the static dielectric function reaches a maximum at about x=0.75, while the fitting expression predicts a maximum when x=0.69. In addition, it is found that one peak appearing at about 3.60 eV in the reflectance spectra of TbMnO₃ is driven to shift linearly towards higher energy level with the increasing x. However, another peak at about 29.63 eV moves nonlinearly in the same situation.

Received: 15 January 2013 Published: 31 May 2013

PACS:	36.20.Kd	(Electronic structure and spectra)
	78.20.-e	(Optical properties of bulk materials and thin films)
	31.15.A-	(Ab initio calculations)

TRENDMD:

URL:

https://cpl.iphy.ac.cn/10.1088/0256-307X/30/5/053601 OR https://cpl.iphy.ac.cn/Y2013/V30/I5/053601

Service
	E-mail this article
	E-mail Alert
	RSS
Articles by authors
	CAI Lu-Gang
	LIU Fa-Min
	ZHONG Wen-Wu
	ZHANG Dian

[1] Rao C N R et al 1996 Chem. Mater. 8 2421
[2] Feyerherm R et al 2009 Phys. Rev. B 79 134426
[3] Hur N et al 2004 Phys. Rev. Lett. 93 107207
[4] Lorenz B et al 2004 Phys. Rev. B 70 212412
[5] Kimura T et al 2003 Nature 426 55
[6] Cui Y M et al 2007 Physica B 392 147
[7] Rubi D et al 2008 Phys. Rev. B 78 020408
[8] Goto T et al 2004 Phys. Rev. Lett. 92 257201
[9] Van Aken B B et al 2001 Acta Crystallogr. E57 i87
[10] Alonso J A et al 2000 Inorg. Chem. 39 917
[11] Huang Y H et al 2006 Chem. Mater. 18 2130
[12] Zhao B T et al 2012 Chin. Phys. Lett. 29 117104
[13] Yan L Q et al 2011 Chin. Phys. B 20 097503
[14] Cai L G et al 2012 Solid State Commun. 15 1036
[15] Shi W J and Xiong S J 2011 Phys. Rev. B 84 205210
[16] Segall M D et al 2002 J. Phys.: Condens. Matter 14 2717
[17] Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
[18] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[19] Perdew J P et al 1996 Phys. Rev. Lett. 77 3865
[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[22] Brik M G 2011 Physica B 406 1004

Related articles from Frontiers Journals

[1]	LIU Dan-Dan, ZHANG Hong. Photoabsorption Spectra of (SiO₂)_n (n≤5) Clusters on the Basis of Time-Dependent Density Functional Theory[J]. Chin. Phys. Lett., 2010, 27(9): 053601
[2]	YANG Tie-Cheng, NING Chuan-Gang, SU Guo-Lin, DENG Jing-Kang, ZHANG Shu-Feng, REN Xue-Guang, HUANG Yan-Ru. Experimental and Theoretical Investigation of Valence Orbitals in 1,4-Dioxane by Electron momentum Spectroscopy[J]. Chin. Phys. Lett., 2006, 23(5): 053601
[3]	ZHANG Shu-Feng, NING Chuan-Gang, DENG Jing-Kang, REN Xue-Guang, SU Guo-Lin, YANG Tie-Cheng, HUANG Yan-Ru. Highest Occupied Molecular Orbital of Cyclopentanone by Binary (e, 2e) Spectroscopy[J]. Chin. Phys. Lett., 2006, 23(3): 053601
[4]	BAI Yu-Lin, CHENG Xiao-Hong, CHENG Yan, CHEN Xiang-Rong, YANG Xiang-Dong,. Time-Dependent Local Density Approximation Calculations for Absorption Spectra of Small Carbon Clusters[J]. Chin. Phys. Lett., 2004, 21(12): 053601

Viewed

Full text

Abstract