Ab-initio study of giant moment reduction of Fe impurity in dilute Pd0.95 V0.05

M. S. Bahramy, S. K. Srivastava, S. N. Mishra, G. P. Das, Y. Kawazoe

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Abstract

Electronic structure calculations based on density functional theory (DFT) using LSDA + U method are performed in order to investigate the local magnetic behaviour of isolated Fe impurity in dilute Pd0.95 V0.05 alloy. The calculations performed for different near neighbour configurations reveal that the giant magnetic moment of Fe in Pd is drastically suppressed in Pd0.95 V0.05 mainly due to reduction of the induced ferromagnetic polarization of the host Pd atoms and the development of a negative spin moment on the V atoms. The results are compared with experimental data obtained from γ-ray perturbed angular distribution measurements.

Original languageEnglish
Pages (from-to)e541-e543
JournalJournal of Magnetism and Magnetic Materials
Volume310
Issue number2 SUPPL. PART 2
DOIs
Publication statusPublished - 2007 Mar 1

Keywords

  • DFT
  • Dilute alloys
  • Giant magnetic moment
  • Isolated impurity
  • LSDA + U

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Bahramy, M. S., Srivastava, S. K., Mishra, S. N., Das, G. P., & Kawazoe, Y. (2007). Ab-initio study of giant moment reduction of Fe impurity in dilute Pd0.95 V0.05. Journal of Magnetism and Magnetic Materials, 310(2 SUPPL. PART 2), e541-e543. https://doi.org/10.1016/j.jmmm.2006.10.594