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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization
Presentation Title First Principle Prediction of Magnetic Topological Phase in Thin Films of Bi2XY4 (X = Mn, Cr; Y = Se, Te)
Author(s) Sugata Chowdhury, Joseph A Hagmann, Curt A. Richter, Angela R. Hight Walker, Francesca Tavazza
On-Site Speaker (Planned) Sugata Chowdhury
Abstract Scope Theoretical and experimental studies regarding magnetic topological insulators (TIs) has experienced an enormous growth over last few years, but a relatively small number of material classes have experimentally shown the magnetic properties. Recently we have reported about the growth of the thin film of magnetic TI with stoichiometric composition Bi2MnSe4 by molecular beam epitaxy (MBE) and the electronic structure of Bi2MnSe4. In this work, we predicted three new magnetic TI materials (Bi2MnTe4, Bi2CrSe4, and Bi2CrTe4) using density functional theory (DFT). We calculated the formation energies, charge states, band structures, and magnetic properties of all these materials. Our calculations revealed that in the six-SL case, the valence band near the K point crosses the Fermi level, signifying an insulator-to-metal transition, and implying that Bi2XY4 with a thickness greater than six SL is a topologically non-trivial metal. Also, we calculated the concentration of magnetic atoms in TI materials for insulator-to-metal transition.
Proceedings Inclusion? Planned: Supplemental Proceedings volume


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