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Electronic Structure of Tunable Materials MnAl and MnGa

Published online by Cambridge University Press:  10 February 2011

A. N. Chantis ,
D. O. Demchenko ,
A. G. Petukhov  and
W. R. L. Lambrecht
A. N. Chantis
Affiliation:
Department of Physics, South Dakota School óf Mines and Technology, Rapid City, SD 57701-3995
D. O. Demchenko
Affiliation:
Department of Physics, South Dakota School óf Mines and Technology, Rapid City, SD 57701-3995
A. G. Petukhov
Affiliation:
Department of Physics, South Dakota School óf Mines and Technology, Rapid City, SD 57701-3995
W. R. L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
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Abstract

We present first-principle calculations of equilibrium lattice constants, band structures, densities of states and magnetocrystaline anisotropy energy for bulk MnAl and MnGa. The linear-muffin-tin-orbital (LMTO) method has been used within the framework of the local spin density approximation (LSDA). Both the atomic sphere approximation (ASA) and the full-potential (FP) versions of the LMTO method were employed. Calculations of the equilibrium structures were performed both for paramagnetic and ferromagnetic phases of MnAl and MnGa. The results of these calculations indicate that the large tetragonal distortion of the crystal structure is caused by the spin polarization of the electronic subsystem. The magnetocrystalline anisotropy energy per unit cell for MnAl and MnGa is shown to be 0.244 meV and 0.422 meV respectively. This is in good agreement with previous calculations and some experimental data. Magnetic moments, density of states and dependence of magnetocrystalline anisotropy energy on the lattice constant ration c/a are also found to be in good agreement with previous results.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 603: Symposium KK – Materials Issues for Tunable RF & Microwave Devices , 1999 , 207
Copyright
Copyright © Materials Research Society 2000

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