Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd1-xMnxTe alloy

I. M. Yuriychuk; P. M. Fochuk; A. E. Bolotnikov; R. B. James

doi:10.1117/12.2529263

9 September 2019 Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd_1-xMn_xTe alloy

I. M. Yuriychuk, P. M. Fochuk, A. E. Bolotnikov, R. B. James

Author Affiliations +

Proceedings Volume 11114, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XXI; 111141Q (2019) https://doi.org/10.1117/12.2529263
Event: SPIE Optical Engineering + Applications, 2019, San Diego, California, United States

Abstract

The structural, electronic and magnetic properties of Cd_1-xMn_xTe alloy in the zinc-blende (ZB) phase within the framework of spin-polarized density functional theory using the generalized gradient approximation (GGA) are studied. In particular, we employ GGA+U^SIC method that gives a better description of systems with strong Coulomb correlations of the d-electrons. First, we discuss implementation of GGA+U method to the ground state calculations of pure CdTe and ferromagnetic MnTe. The alloy is modelled at some selected compositions by ordered structures described in terms of periodically repeated supercells for the compositions x = 0.25, 0.5, and 0.75. The compositional dependence of the lattice constant, electronic band structure and partial densities of states of ferromagnetic Cd_1-xMn_xTe alloy are studied. We estimate the spin-exchange splitting energies produced by the Mn 3d-states and determine the exchange constants for the conduction and valence bands of the alloy. The energy positions of the occupied and unoccupied Mn 3d-bands in the electronic structure of ferromagnetic Cd_1-xMn_xTe alloy are also presented. Our calculations using GGA+U^SIC approach agree well with the available experimental data and other calculations.

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I. M. Yuriychuk, P. M. Fochuk, A. E. Bolotnikov, and R. B. James "Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd_1-xMn_xTe alloy", Proc. SPIE 11114, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XXI, 111141Q (9 September 2019); https://doi.org/10.1117/12.2529263

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