Szczegóły publikacji
Opis bibliograficzny
Electronic band structure and photoemission states of $Bi_{1.96}Mg_{0.04}Se_{3}$ / W. TOKARZ, R. ZALECKI, M. KOWALIK, A. KOŁODZIEJCZYK, A. KOZŁOWSKI, J. I. Miotkowski // Acta Physica Polonica. A ; ISSN 0587-4246. — 2014 — vol. 126 no. 4A, s. A-127–A-129. — Bibliogr. s. A-129. — M. Kowalik – dodatkowa afiliacja: Rzeszów University of Technology. — Proceedings of the XVI national conference on Superconductivity and strongly correlated systems : Zakopane, Poland, October 7–12, 2013
Autorzy (6)
Dane bibliometryczne
| ID BaDAP | 87783 |
|---|---|
| Data dodania do BaDAP | 2015-02-12 |
| Tekst źródłowy | URL |
| DOI | 10.12693/APhysPolA.126.A-127 |
| Rok publikacji | 2014 |
| Typ publikacji | referat w czasopiśmie |
| Otwarty dostęp |  |
| Creative Commons | |
| Czasopismo/seria | Acta Physica Polonica, A |
Abstract
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 R (3) over barm 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.
