Comparative study of DFT plus U functionals for non-collinear magnetism

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We performed comparative analysis for DFT+U functionals to better understand their applicability to non-collinear magnetism. Taking LiNiPO4 and Sr2IrO4 as examples, we investigated the results out of two formalisms based on charge-only density and spin density functional plus U calculations. Our results show that the ground state spin order in terms of tilting angle is strongly dependent on Hund J. In particular, the opposite behavior of canting angles as a function of J is found for LiNiPO4. The dependence on the other physical parameters such as Hubbard U and Slater parameterization F-4/F-2 is investigated. We also discuss the formal aspects of these functional dependences as well as parameter dependences. The current study provides useful information and important intuition for the first-principles calculation of non-collinear magnetic materials.
Publisher
IOP PUBLISHING LTD
Issue Date
2018-07
Language
English
Article Type
Article
Citation

JOURNAL OF PHYSICS-CONDENSED MATTER, v.30, no.27, pp.275802

ISSN
0953-8984
DOI
10.1088/1361-648X/aac79c
URI
http://hdl.handle.net/10203/243998
Appears in Collection
PH-Journal Papers(저널논문)
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