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Proceedings Paper

Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd1-xMnxTe alloy
Author(s): I. M. Yuriychuk; P. M. Fochuk; A. E. Bolotnikov; R. B. James
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Paper Abstract

The structural, electronic and magnetic properties of Cd1-xMnxTe 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+USIC 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 Cd1-xMnxTe 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 Cd1-xMnxTe alloy are also presented. Our calculations using GGA+USIC approach agree well with the available experimental data and other calculations.

Paper Details

Date Published: 9 September 2019
PDF: 10 pages
Proc. SPIE 11114, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XXI, 111141Q (9 September 2019);
Show Author Affiliations
I. M. Yuriychuk, Yuriy Fedkovych Chernivtsi National Univ. (Ukraine)
P. M. Fochuk, Yuriy Fedkovych Chernivtsi National Univ. (Ukraine)
A. E. Bolotnikov, Brookhaven National Lab. (United States)
R. B. James, Savannah River National Lab. (United States)


Published in SPIE Proceedings Vol. 11114:
Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XXI
Ralph B. James; Arnold Burger; Stephen A. Payne, Editor(s)

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