Volume 115, Number 6, September 2016
|Number of page(s)||7|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||04 November 2016|
Electron and magnetic properties of three-dimensional magnetic topological insulators Bi2Se3:Cr and Bi2Se3:Fe
1 Prokhorov General Physics Institute, Russian Academy of Sciences - 119991 Vavilov str. 38, Moscow, Russia
2 National Research Center Kurchatov Institute - 123182, Kurchatov Sqr. 1, Moscow, Russia
3 Tomsk State University - 634050, pr. Lenina 36, Tomsk, Russia
4 P.N. Lebedev Physical Institute, Russian Academy of Sciences - 119991 Leninskii prosp. 53, Moscow, Russia
Received: 16 August 2016
Accepted: 7 October 2016
This letter presents the first-principles study of a three-dimensional (3D) topological insulator (TI) Bi2Se3 doped with magnetic atoms of 3d-transition metal (TM), Cr or Fe. Calculations are performed within the density functional theory (DFT) and a modified potential of Becke and Johnson (MBJ). Using the MBJ scheme, we show that both systems are semiconductors with a direct gap of 0.21 eV (Bi2Se3:Cr) and 0.27 eV (Bi2Se3:Fe), respectively. The magnetic structures of studied materials are, however, different: Bi2Se3:Cr exhibits a clear ferromagnetic (FM) order, while Bi2Se3:Fe has an antiferromagnetic (AFM) order. In view of the great scientific and practical interest to the 3D FMTI systems, the optical and magneto-optical spectra of Bi2Se3:Cr are calculated.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 75.50.Pp – Magnetic semiconductors / 78.20.-e – Optical properties of bulk materials and thin films
© EPLA, 2016
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