LMTO method for electronic structure calculation of expanded liquid metals

dc.contributor.author	Vorontsov A.G.	en
dc.contributor.author	Mirzoev A.A.	en
dc.date.accessioned	2018-10-16T06:54:05Z
dc.date.available	2018-10-16T06:54:05Z
dc.date.issued	2008
dc.identifier.issn	17426588
dc.identifier.uri	http://dspace.susu.ru/handle/0001.74/20693
dc.description.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.	en]
dc.language.iso	English
dc.relation.ispartof	Journal of Physics: Conference Series	en]
dc.title	LMTO method for electronic structure calculation of expanded liquid metals	en
dc.type	Article	en]
dc.identifier.doi	10.1088/1742-6596/98/4/042002
dc.identifier.scopus	https://www.scopus.com/inward/record.uri?eid=2-s2.0-41149142391&doi=10.1088%2f1742-6596%2f98%2f4%2f042002&partnerID=40&md5=9fe1b06417852ea18cbfc38c81a1707b

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