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

Yuriychuk, Ivan; Fochuk, Petro; Bolotnikov, Aleksey; James, Ralph B.

doi:10.1117/12.2529263

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

Journal Article · Mon Sep 09 00:00:00 EDT 2019 · Proceedings of SPIE - The International Society for Optical Engineering

DOI:https://doi.org/10.1117/12.2529263· OSTI ID:1604907

Yuriychuk, Ivan ^[1]; Fochuk, Petro ^[1]; Bolotnikov, Aleksey ^[2]; James, Ralph B. ^[3]

Yuriy Fedkovych Chernivtsi National Univ. (Ukraine)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

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.

View Accepted Manuscript (DOE)

Research Organization:: Savannah River Site (SRS), Aiken, SC (United States); Savannah River National Lab (SRNL), Aiken, SC (United States)

Sponsoring Organization:: USDOE Office of Environmental Management (EM)

Grant/Contract Number:: AC09-08SR22470

OSTI ID:: 1604907

Alternate ID(s):: OSTI ID: 1638811

Report Number(s):: SRNL-STI--2019-00485

Journal Information:: Proceedings of SPIE - The International Society for Optical Engineering, Journal Name: Proceedings of SPIE - The International Society for Optical Engineering Vol. 111141; ISSN 0277-786X

Publisher:: SPIECopyright Statement

Country of Publication:: United States

Language:: English

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