Self-consistent semi-relativistic energy band structure of fcc and tetragonal Ni metal

T. Jarlborg*, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

The electronic structure of paramagnetic and ferromagnetic fcc Ni and tetragonal Ni has been determined by means of self-consistent semi-relativistic linear muffin-tin orbital (LMTO) energy band studies. The paramagnetic studies used the local density exchange-correlation potential of Hedin et al. whereas the ferromagnetic spin-polarized calculations used the local spin-density exchange-correlation potential of Gunnarson et al. The magnetic moments (0.54 μB), magnetization density, Fermi contact hyperfine fields and Fermi surface areas are found to agree with experiment and with other theoretical calculations, notably those of Wang and Callaway. For tetragonal Ni, distorted along the [111] direction similar to the local strain of Ni layers between Cu layers in modulated structures, the magnetic moment (0.46 μB) and resultant hyperfine fields are reduced substantially from that determined for fcc Ni.

Original languageEnglish (US)
Pages (from-to)6-14
Number of pages9
JournalJournal of Magnetism and Magnetic Materials
Volume22
Issue number1
DOIs
StatePublished - Jan 1 1980

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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