<abstract xmlns="http://www.w3.org/1999/xhtml">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 XFeO3 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 eg and t2g 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.</abstract>

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 XFeO3 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 eg and t2g 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.

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

Laboratory of Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia

Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000, Algeria

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

The full potential linear-muffin-tin-orbital method within the spin local density approximation has been used to study the structural, electronic, magnetic and...

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

Publicado en línea: 11 jul 2015

Páginas: 402 - 413

Recibido: 11 sept 2014

Aceptado: 05 feb 2015

DOI: https://doi.org/10.1515/msp-2015-0047

© 2015

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.