Numerical investigation of the validity of the Slater-Janak transition-state model in metallic systems

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Fältnamn	Indikatorer	Metadata
000		02836naa a2200325 4500
001		oai:DiVA.org:liu-12559
003		SwePub
008		080915s2005 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-125592 URI
024	7	a https://doi.org/10.1103/PhysRevB.72.1342032 DOI
040		a (SwePub)liu
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Göransson Asker, Christianu Linköpings universitet,Teoretisk Fysik,Tekniska högskolan4 aut0 (Swepub:liu)chrgo70
245	1 0	a Numerical investigation of the validity of the Slater-Janak transition-state model in metallic systems
264	1	c 2005
338		a electronic2 rdacarrier
500		a Original publication: C. Göransson, W. Olovsson and I. A. Abrikosov, Numerical investigation of the validity of the Slater-Janak transition-state model in metallic systems, 2005, Physical Review B, (72), 134203. Copyright: The America Physical Society, http://prb.aps.org/
520		a According to the so-called Janak’s theorem, the eigenstates of the Kohn-Sham Hamiltonian are given by the derivative of the total energy with respect to the occupation numbers of the corresponding one-electron states. The linear dependence of the Kohn-Sham eigenvalues on the occupation numbers is often assumed in order to use the Janak’s theorem in applications, for instance, in calculations of the core-level shifts in materials by means of the Slater-Janak transition state model. In this work first-principles density-functional theory calculations using noninteger occupation numbers for different core states in 24 different random alloy systems were carried out in order to verify the assumptions of linearity. It is found that, to a first approximation, the Kohn-Sham eigenvalues show a linear behavior as a function of the occupation numbers. However, it is also found that deviations from linearity have observable effects on the core-level shifts for some systems. A way to reduce the error with minimal increase of computational efforts is suggested.
653		a NATURAL SCIENCES
653		a NATURVETENSKAP
700	1	a Olovsson, Weineu Condensed Matter Theory Group, Department of Physics, Uppsala University4 aut
700	1	a Abrikosov, Igor A.u Linköpings universitet,Teoretisk Fysik,Tekniska högskolan4 aut0 (Swepub:liu)igoab43
710	2	a Linköpings universitetb Teoretisk Fysik4 org
773	0	t Physical Review B. Condensed Matter and Materials Physicsg 72:13q 72:13x 1098-0121x 1550-235X
856	4	u https://liu.diva-portal.org/smash/get/diva2:1702/FULLTEXT01.pdfx primaryx Raw objecty fulltext:print
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-12559
856	4 8	u https://doi.org/10.1103/PhysRevB.72.134203

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