LMTO method for electronic structure calculation of expanded liquid metals

Abstract

A modification of the LMTO method was used for the investigation of the electronic structure of melts in the wide temperature and density range. Modelling consisted of two steps: self-consistent calculation for a supercell (approximately 50 atoms) by LMTO method, and calculation of electronic structure and properties of a large system (approximately 4000 atoms) by recursion method with LMTO basis functions. This method was tested on Fe, Cs and Hg melts. Our results are in agreement with the ab-initio calculation results for temperatures near the melting point. Features of metal-nonmetal transition for Hg and Cs at high temperatures were obtained. © 2008 IOP Publishing Ltd.