Publication
Il Nuovo Cimento D
Paper

Electronic-structure calculations for complex crystals

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Abstract

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.

Date

01 Nov 1983

Publication

Il Nuovo Cimento D

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