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First Principles Study of the Phase Transitions of MnAs

Published online by Cambridge University Press:  01 February 2011

Ivan Rungger  and
Stefano Sanvito
Ivan Rungger
Affiliation:
[email protected], Trinity College Dublin, School of Physics, College Street, Dublin, N/A, 2, Ireland, 0035316088454
Stefano Sanvito
Affiliation:
[email protected], Trinity College, School of Physics, Dublin, N/A, 2, Ireland
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Abstract

The magnetic and structural properties of MnAs are investigated by mapping ab initio total energies onto a Heisenberg Hamiltonian. We study the dependence of the Curie temperature over the unit cell volume and an orthorhombic distortion by using the mean field approximation, and find that for orthorhombically distorted cells the Curie temperature is much smaller than for hexagonal cells. We provide an explanation for the structural changes of both the first order phase transition at 318 K and the second order phase transition at 400 K, with the cell volume driving the stability of the different structures in the paramagnetic state. The stable cell is found to be orthorhombic up to a critical lattice constant of about 3.7 Å, above which it remains hexagonal.

Keywords

phase transformationmagnetic propertiesmetal-insulator transition
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 941: Symposium Q – Magnetic Thin Films, Heterostructures, and Device Materials , 2006 , 0941-Q08-17
Copyright
Copyright © Materials Research Society 2006

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