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Open AccessArticle10.12693/aphyspola.121.1156

Ab Initio Study of Electronic Structure and Magnetic Properties of Gd(Ni<sub>1-x</sub>Fe<sub>x</sub>)<sub>3</sub>Alloys

J. Deniszczyk,A. Woźniakowski,W. Borgieł-2012-05-01-Acta Physica Polonica A
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TL;DRAbstract

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 dierent congurations 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.

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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 dierent congurations 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.

Keywords

Materials scienceAb initioElectronic structureAb initio quantum chemistry methodsCondensed matter physicsPhysicsMoleculeQuantum mechanics

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