First-principles-based calculation of branching ratio for 5d, 4d, and 3dtransition metal systems

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A new first-principles computation scheme to calculate 'branching ratio' has been applied to various 5d, 4d, and 3d transition metal elements and compounds. This recently suggested method is based on a theory which assumes the atomic core hole interacts barely with valence electrons. While it provides an efficient way to calculate the experimentally measurable quantity without generating spectrum itself, its reliability and applicability should be carefully examined especially for the light transition metal systems. Here we select 36 different materials and compare the calculation results with experimental data. It is found that our scheme well describes 5d and 4d transition metal systems whereas, for 3d materials, the difference between the calculation and experiment is quite significant. It is attributed to the neglect of core-valence interaction whose energy scale is comparable with the spin-orbit coupling of core p orbitals.
Publisher
IOP PUBLISHING LTD
Issue Date
2020-03
Language
English
Article Type
Article
Citation

JOURNAL OF PHYSICS-CONDENSED MATTER, v.32, no.24, pp. 245501

ISSN
0953-8984
DOI
10.1088/1361-648X/ab786f
URI
http://hdl.handle.net/10203/273916
Appears in Collection
PH-Journal Papers(저널논문)
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