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

• Authors: W. Tokarz , R. Zalecki , M. Kowalik , A. Kołodziejczyk , A. Kozłowski , J. Miotkowski
• 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

EN

71.20.-b; 71.55.Ak; 72.80.Ga; 75.47.Lx; 79.60.-i

Discipline

• 71.20.-b: Electron density of states and band structure of crystalline solids
• 71.55.Ak: Metals, semimetals, and alloys
• 79.60.-i: Photoemission and photoelectron spectra(for photoelectron spectroscopy, see 87.64.ks in biological physics; 82.80.Pv in chemical analysis)
• 72.80.Ga: Transition-metal compounds
• 75.47.Lx: Magnetic oxides

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 4a
• Pages: A-127-A-129

Dates

published

2014-10

Contributors

author

W. Tokarz

• 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

R. Zalecki

• 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

M. Kowalik

• Rzeszów University of Technology, Department of Physics, Powstańców Warszawy 12, 35-959 Rzeszów, Poland

author

A. Kołodziejczyk

• 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

A. Kozłowski

• 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

J. Miotkowski

• Purdue University, West Lafayette, IN 47907, USA

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Identifiers

DOI

10.12693/APhysPolA.126.A-127