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

被引：15
作者：
Ryee, Siheon [1 ]
Han, Myung Joon [1 ]
机构：
[1] Korea Adv Inst Sci & Technol KAIST, Dept Phys, Daejeon 34141, South Korea
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2018年 / 30卷 / 27期
基金：
新加坡国家研究基金会;
关键词：
density functional theory; non-collinear magnetism; Sr2IrO4; LiNiPO4; first-principles electronic structure calculation; ELECTRONIC-STRUCTURE; DENSITY; APPROXIMATION; SPECTRA; STATE;
D O I：
10.1088/1361-648X/aac79c
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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.
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收藏
页数：7
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