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

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 μ B), 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 μ B) and resultant hyperfine fields are reduced substantially from that determined for fcc Ni.