Portal de Periódicos da CAPES

Mixed-basis band-structure interpolation scheme applied to the fluorite-structure compounds NiSi 2 , AuAl 2</…

1985; American Physical Society; Volume: 31; Issue: 6 Linguagem: Inglês

10.1103/physrevb.31.3460

1095-3795

Se Hoon Kim, Jeffrey G. Nelson, R. Stanley Williams,

Electron and X-Ray Spectroscopy Techniques

A mixed-basis band-structure interpolation scheme for fcc d-band metals has been extended to include fluorite-structure (${\mathrm{CaF}}_{2}$) compounds by incorporating more plane waves in the basis set. Since the fluorite and fcc structures belong to the same space group, the interpolation scheme originally developed for fcc d-band metals is also capable of generating fluorite band structures. The interpolation parameters for ${\mathrm{NiSi}}_{2}$, ${\mathrm{AuAl}}_{2}$, ${\mathrm{AuGa}}_{2}$, and ${\mathrm{AuIn}}_{2}$ have been determined by fitting nonrelativistic first-principles calculations using a nonlinear least-squares procedure. Good agreement with the first-principles results is obtained up to about 5 eV above the Fermi level for a basis set containing 39 plane waves and 5 d functions. The parameters for the intermetallic compounds containing Au were then adjusted to include the effects of spin-orbit splitting in the d bands and to improve the agreement of the calculated density of states with the results of photoelectron spectra. The adjusted d bands of ${\mathrm{AuAl}}_{2}$, ${\mathrm{AuGa}}_{2}$, and ${\mathrm{AuIn}}_{2}$ differ considerably from those calculated by first principles.