Chin. Phys. Lett.  2010, Vol. 27 Issue (3): 037103    DOI: 10.1088/0256-307X/27/3/037103
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
First-Principles Study of Electronic and Optical Properties of Y1-xCaxTiO3 (x=0, 0.25, 0.5, 0.75)
GONG Sai, WANG Yue-Hua, ZHAO Na, DUAN Yi-Feng
Department of Physics, China University of Mining and Technology, Xuzhou 221116
Cite this article:   
GONG Sai, WANG Yue-Hua, ZHAO Na et al  2010 Chin. Phys. Lett. 27 037103
Download: PDF(681KB)  
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
Abstract The full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) is applied to study the electronic and optical properties of perovskite-type compounds Y1-xCaxTiO3. The lattice parameters, magnetic moment, band structure, density of states and optical conductivity are obtained. The results show that the Ca ion plays an important role in the electronic properties and optical responses. Moreover, the optical properties including the dielectric function, absorption spectrum, extinction coefficient, energy-loss spectrum and refractive index are also discussed.
Keywords: 71.15.Mb      73.20.At      78.20.Ci     
Received: 03 September 2009      Published: 09 March 2010
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  73.20.At (Surface states, band structure, electron density of states)  
  78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))  
TRENDMD:   
URL:  
https://cpl.iphy.ac.cn/10.1088/0256-307X/27/3/037103       OR      https://cpl.iphy.ac.cn/Y2010/V27/I3/037103
Service
E-mail this article
E-mail Alert
RSS
Articles by authors
GONG Sai
WANG Yue-Hua
ZHAO Na
DUAN Yi-Feng
[1] Imada M, Fujimori A and Tokura Y 1998 Rev. Mod. Phys. 70 1039
[2] Cai M Q, Yin Z and Zhang M S 2003 Appl. Phys. Lett. 83 2805
[3] Yi L and Duan Y F 2005 Chin. Phys. Lett. 22 435
[4] Cai M Q, Yin Z and Zhang M S 2004 Chem. Phys. Lett. 388 223
[5] Yun J N, Zhang Z Y, Yan J F and Zhao W 2009 Chin. Phys. Lett. 26 017107
[6] Greedan J E and Less J 1985 Common Met. 111 335
[7] Garrett J D, Greedan J E and Maclean D A 1981 Mater. Res. Bull. 16 145
[8] Kovaleva N N, Boris A V, Yordanov P, Maljuk A, Brucher E, Strempfer J, Konuma M, Zegkinoglou I, Bernhard C, Stoneham A M and Keimer B 2007 Phys. Rev. B 76 155125
[9] Tokura Y and Nagaosa N 2000 Science 288 462
[10] Cai M Q, Yang G. W and Cao Y L 2007 Appl. Phys. Lett. 90 242911
[11] Cai M Q, Yang G. W, Tan X and Cao Y L 2007 Appl. Phys. Lett. 91 101901
[12] Akimitsu J, Ichikawa H, Eguchi N, Miyano T, Nishi M and Kakurai K 2001 J. Phys. Soc. Jpn. 70 3475
[13] Haverkort M W, Hu Z, Tanaka A, Ghiringhelli G, Roth H, Cwik M, Lorenz T, Schubler-Langeheine C, Streltsov S V, Mylnikova A S, Anisimov V I, Nadai C, Brookes N B, Hsieh H H, Lin H J, Chen C T, Mizokawa T, Taguchi Y, Tokura Y, Khomskii Y and Tjeng L H 2005 Phys. Rev. Lett. 94 056401
[14] Itoh M, Tsuchiya M, Tanaka H and Motoya K 1999 J. Phys. Soc. Jpn. 68 2783
[15] Hester J R, Tomimoto K, Noma H, Okamura F P and Akimitsu J 1997 Acta Crystallogr. Sect. B: Struct. Sci 53 739
[16] Tokura Y, Taguchi Y and Moritomo Y 1993 Phys. Rev. B 48 14063
[17] Sawada H, Hamada N and Terakura K 1997 Physica B 46 237
[18] Saha S and Sinha T P 2000 Phys. Rev. B 62 8828
[19] Fujitani H, Asano S 1995 Phys. Rev. B 51 4
[20] Okimoto Y, Katsufuji T, Okada Y, Arima T and Tokura Y 1995 Phys. Rev. B 51 9581
[21] Craco L, Leoni S and Muller-Hartmann E 2006 Phys. Rev. B 74 155128
[22] Zenkov A V 2004 Phys. Status. Solidi. B 241 2508
Related articles from Frontiers Journals
[1] HUANG Xiao-Ming, WU Chen-Fei, LU Hai, XU Qing-Yu, ZHANG Rong, ZHENG You-Dou. Impact of Interfacial Trap Density of States on the Stability of Amorphous InGaZnO-Based Thin-Film Transistors[J]. Chin. Phys. Lett., 2012, 29(6): 037103
[2] LIU Shan-Yu, ZHANG Wen-Tao, WENG Hong-Ming, ZHAO Lin, LIU Hai-Yun, JIA Xiao-Wen, LIU Guo-Dong, DONG Xiao-Li, ZHANG Jun, MAO Zhi-Qiang, CHEN Chuang-Tian, XU Zu-Yan, DAI Xi, FANG Zhong, ZHOU Xing-Jiang. Effect of Cleaving Temperature on the Surface and Bulk Fermi Surface of Sr2RuO4 Investigated by High Resolution Angle-Resolved Photoemission[J]. Chin. Phys. Lett., 2012, 29(6): 037103
[3] ZHANG Li-Wei, ZHANG Ye-Wen, HE Li, WANG You-Zhen. Experimental Study of Tunneling modes in Photonic Crystal Heterostructure Consisting of Single-Negative Materials[J]. Chin. Phys. Lett., 2012, 29(6): 037103
[4] GAO Jun-Ning,JIE Wan-Qi**,YUAN Yan-Yan,ZHA Gang-Qiang,XU Ling-Yan,WU Heng,WANG Ya-Bin,YU Hui,ZHU Jun-Fa. In-Situ SRPES Study on the Band Alignment of (0001)CdS/CdTe Heterojunction[J]. Chin. Phys. Lett., 2012, 29(5): 037103
[5] MA Peng,JIN Zhi**,GUO Jian-Nan,PAN Hong-Liang,LIU Xin-Yu,YE Tian-Chun,WANG Hong,WANG Guan-Zhong. Chemical Vapour Deposition Graphene Radio-Frequency Field-Effect Transistors[J]. Chin. Phys. Lett., 2012, 29(5): 037103
[6] TIAN Lu,ZHAO Kun,**,ZHOU Qing-Li,SHI Yu-Lei,ZHANG Cun-Lin. Quantitative Analysis for Monitoring Formulation of Lubricating Oil Using Terahertz Time-Domain Transmission Spectroscopy[J]. Chin. Phys. Lett., 2012, 29(4): 037103
[7] M. R. Shah**,A. K. M. Akther Hossain. Influence of Lanthanum on the Microstructural and Dielectric Properties of Polycrystalline Ba(Ti0.5Fe0.5)O3[J]. Chin. Phys. Lett., 2012, 29(4): 037103
[8] WANG Jia-Fu, QU Shao-Bo, XU Zhuo, MA Hua, WANG Cong-Min, XIA Song, WANG Xin-Hua, ZHOU Hang. Grating-Coupled Waveguide Cloaking[J]. Chin. Phys. Lett., 2012, 29(3): 037103
[9] WU Hong, JIANG Li-Yong, JIA Wei, LI Xiang-Yin. Polarization Beam Splitter Based on an Annular Photonic Crystal of Negative Refraction[J]. Chin. Phys. Lett., 2012, 29(3): 037103
[10] LUO Xiao-Guang, HE Ju-Long. B–C–N Compounds with Mixed Hybridization of sp2-Like and sp3-Like Bonds[J]. Chin. Phys. Lett., 2012, 29(3): 037103
[11] CAO Can, CHEN Ling-Na, JIA Shu-Ting, ZHANG Dan, XU Hui. First-Principles Study on Electronic Structures and Optical Properties of Doped Ag Crystal[J]. Chin. Phys. Lett., 2012, 29(3): 037103
[12] A. Ozturk, R. Suleymanli, B. Aktas, A. Teber. Effect of Thin Metallic Layers on the Refractive Index of a Multilayer System[J]. Chin. Phys. Lett., 2012, 29(2): 037103
[13] MA Jian-Yong, FAN Yong-Tao. Guided Mode Resonance Transmission Filters Working at the Intersection Region of the First and Second Leaky Modes[J]. Chin. Phys. Lett., 2012, 29(2): 037103
[14] FU Xiao-Jian, XU Yuan-Da, ZHOU Ji. Abnormal Dielectric Response in an Optical Range Based on Electronic Transition in Rare-Earth-Ion-Doped Crystals[J]. Chin. Phys. Lett., 2012, 29(2): 037103
[15] LU Yong-Fang, SHI Li-Qun**, DING Wei, LONG Xing-Gui. First-Principles Study of Hydrogen Impact on the Formation and Migration of Helium Interstitial Defects in hcp Titanium[J]. Chin. Phys. Lett., 2012, 29(1): 037103
Viewed
Full text


Abstract