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2012 | 121 | 5-6 | 1156-1158
Article title

Ab Initio Study of Electronic Structure and Magnetic Properties of Gd(Ni_{1-x}Fe_x)_3 Alloys

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Languages of publication
EN
Abstracts
EN
We present the ab initio investigations of the electronic and magnetic properties of magnetocaloric Gd(Ni_{1-x}Fe_x)_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.
Keywords
EN
Publisher

Year
Volume
121
Issue
5-6
Pages
1156-1158
Physical description
Dates
published
2012-05
Contributors
author
  • Institute of Materials Science, University of Silesia, Bankowa 12, 40-007 Katowice, Poland
  • Institute of Materials Science, University of Silesia, Bankowa 12, 40-007 Katowice, Poland
author
  • August Chełkowski Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland
References
  • 1. A. Bajorek, A. Chrobak, G. Chełkowska, M. Kwiecień, J. Alloys Comp. 485, 6 (2009)
  • 2. Electronic structure calculations of solids using the WIEN2k package for material science, K. Schwarz, P. Blaha, G.K.H. Madsen, Comp. Phys. Commun. 147, 71 (2002)
  • 3. D. Singh, Plane Waves, Pseudopotentials and the LAPW Method, Kluwer Academic, Boston 1994
  • 4. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
  • 5. V.I. Anisimov, F. Aryasetiawan, A.I. Lichtenstein, J. Phys., Condens. Matter 9, 767 (1997)
  • 6. J.J. Yeh, I. Lindau, At. Data Nucl. Data Tables 32, 1 (1985)
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv121n5-6p50kz
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