期刊
SCIENTIFIC REPORTS
卷 8, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/s41598-018-27731-4
关键词
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资金
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education [2018R1A2B2005204]
- National Institute of Supercomputing and Networking/Korea Institute of Science and Technology Information [KSC-2015-C2-011]
A systematic comparative study has been performed to better understand DFT+U (density functional theory +/- U) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy distribution and the Hund-J dependence of potential profile for representative configurations clearly show the different behaviors of each DFT +/- U formalism. In particular, adopting spin-dependent exchange-correlation functionals likely leads to undesirable magnetic solution. Our analyses are further highlighted by real material examples ranging from insulating oxides (MnO and NiO) to metallic magnetic systems (SrRuO3 and BaFe2As2). The current work sheds new light on understanding DFT+U and provides a guideline to use the related methods.
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