Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO3 (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations release_xi2lzvbjhzhv5bdl3dxczgoi7u

by N. Moulay, M. Ameri, Y. Azaz, A. Zenati, Y. Al-Douri, I. Ameri

Published in Materials Science-Poland by Walter de Gruyter GmbH.

2015   Volume 33, p402-413

Abstract

<jats:title>Abstract</jats:title> The full potential linear-muffin-tin-orbital method within the spin local density approximation has been used to study the structural, electronic, magnetic and thermodynamic properties of three multiferroic compounds of XFeO<jats:sub>3</jats:sub> type. Large values of bulk modulus for these compounds have been obtained, which demonstrates their hardness. The calculated total and partial density of states of these compounds shows a complex of strong hybridized 3d and 4d states at Fermi level. The two degenerate levels e<jats:sub>g</jats:sub> and t<jats:sub>2g</jats:sub> clearly demonstrate the origin of this complex. We have also investigated the effect of pressure, from 0 GPa to 55 GPa, on the magnetic moment per atom and the exchange of magnetic energy between the ferromagnetic and antiferromagnetic states. For more detailed knowledge, we have calculated the thermodynamic properties, and determined heat capacity, Debye temperature, bulk modulus and enthropy at different temperatures and pressures for the three multiferroic compounds. This is the first predictive calculation of all these properties.
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