Electronic Band Structure and Photoemission States of Bi1.96Mg0.04Se3

W. Tokarza, R. Zalecki a, M. Kowalikb,a, A. Kołodziejczyk a, A. Kozłowski a, and J.I. Miotkowski c aAGH 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 bRzeszów University of Technology, Department of Physics, Powstańców Warszawy 12, 35-959 Rzeszów, Poland cPurdue University, West Lafayette, IN 47907, USA

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We present theoretical band structure calculations and ultraviolet electron photoemission spectroscopy of a topological insulator Bi1.96Mg0.04Se3. 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.

DOI: 10.12693/APhysPolA.126.A-127 PACS numbers: 71.20.-b, 71.55.Ak, 72.80.Ga, 75.47.Lx, 79.60.-i