PL EN


Preferences help
enabled [disable] Abstract
Number of results
2014 | 126 | 4a | A-127-A-129
Article title

Electronic Band Structure and Photoemission States of Bi_{1.96}Mg_{0.04}Se_3

Content
Title variants
Languages of publication
EN
Abstracts
EN
We present theoretical band structure calculations and ultraviolet electron photoemission spectroscopy of a topological insulator Bi_{1.96}Mg_{0.04}Se_3. Our calculations were based on the first-principles density functional theory with general gradient approximation using Wien2k package with the spin-orbit interaction included by a second-variation method. The R3̅m crystal structure was optimized. In consequence, 4% decrease of volume and 3% decrease of ratio c/a was obtained. This modified structure was multiplied three times in a and b direction in order to place proper amount of Mg. Final crystal structure P3m1 with 135 atoms was used for the calculations. As a result metallic band structure was obtained with conduction band extended from -5.6 eV up to 0.16 eV. It composes mostly from Se p states. Comparison of total DOS with ultraviolet photoemission spectrum shows similar features.
Keywords
Contributors
author
  • AGH University of Science and Technology, Department of Solid State Physics, Faculty of Physics and Applied Computer Science, al. A. Mickiewicza 30, 30-059 Krakow, Poland
author
  • AGH University of Science and Technology, Department of Solid State Physics, Faculty of Physics and Applied Computer Science, al. A. Mickiewicza 30, 30-059 Krakow, Poland
author
  • Rzeszów University of Technology, Department of Physics, Powstańców Warszawy 12, 35-959 Rzeszów, Poland
  • AGH University of Science and Technology, Department of Solid State Physics, Faculty of Physics and Applied Computer Science, al. A. Mickiewicza 30, 30-059 Krakow, Poland
author
  • AGH University of Science and Technology, Department of Solid State Physics, Faculty of Physics and Applied Computer Science, al. A. Mickiewicza 30, 30-059 Krakow, Poland
author
  • Purdue University, West Lafayette, IN 47907, USA
References
  • [1] J. Zhu, J.L. Zhang, P.P. Kong, X.H. Yu, J.L. Zhu, Q.Q. Liu, X. Li, R.C. Yu, R. Ahuja, W.G. Yang, G.Y. Shen, H.K. Mao, H.M. Weng, H.M. Weng, X. Dai, Z. Fang, Y.S. Zhao, C.Q. Jin, Sci. Rep. 3, 2016 (2013), doi: 10.1038/srep02016
  • [2] Y.S. Hor, J.G. Checkelsky, D. Qu, N.P. Ong, R.J. Cava, J. Phys. Chem. Solids 72, 572 (2011), doi: 10.1016/j.jpcs.2010.10.027
  • [3] P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, WIEN2K: An Augmented Plane Wave and Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Vienna 2001, ISBN 3-9501031-1-2
  • [4] P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864 (1964), doi: 10.1103/PhysRev.136.B864
  • [5] L.J. Sham, W. Kohn, Phys. Rev. 140(4A), 1133 (1965), doi: 10.1103/PhysRev.140.A1133
  • [6] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 0.1103/PhysRevLett.77.38651
  • [7] H. Cao, S. Xu, I. Miotkowski, J. Tian, D. Pandey, M.Z. Hasan, Y.P. Chen, Phys. Status Solidi RRL 7, 133 (2013), doi: 10.1002/pssr.201206457
  • [8] S.K. Mishra, S. Satpathy, O. Jepson, J. Phys. Condens. Matter 9, 461 (1997) and references therein, doi: 10.1088/0953-8984/9/2/014
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv126n4a29kz
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.