F. Herman, N.H. March
Solid State Communications
We discuss some new ideas for improving first-principle muffin-tin orbital-type electronic-structure calculations for complex crystals such as ternary and multinary compounds. The new ideas include construction of generalized muffin-tin orbitals and energy-dependent double MTO basis sets, cellular decomposition based on strongly overlapping atomic spheres and evaluation of matrix elements in the residual interstitial region by extrapolation. © 1983 Società Italiana di Fisica.
F. Herman, N.H. March
Solid State Communications
S.S.P. Parkin, C. Chappert, et al.
EPL
T. Maurer, J. Sticht, et al.
Journal of Magnetism and Magnetic Materials
F. Casula, F. Herman
The Journal of Chemical Physics