Ab Initio Study of Electronic Structure and Magnetic Properties of Gd(Ni1-xFex)3 Alloys |
| J. Deniszczyk, A. Woźniakowski
Institute of Materials Science, University of Silesia, Bankowa 12, 40-007 Katowice, Poland |
| and W. Borgieł
August Chełkowski Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland |
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| We present the ab initio investigations of the electronic and magnetic properties of magnetocaloric Gd(Ni1-xFex)3 alloys. To simulate fractional concentrations the supercell approach was implemented and different configurations of iron atoms were considered. Energetical analysis of site preference and magnetic order was performed. The concentration dependence of the averaged total and local magnetic moments and of the valence band photoemission spectra are presented and discussed in reference to experimental data. |
| DOI: 10.12693/APhysPolA.121.1156 PACS numbers: 71.20.Be, 79.60.Bm |