期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 34, 期 27, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1361-648X/ac4e47
关键词
band structure; topological Kondo insulator; strongly-correlated f-electron system; dynamical mean-field theory; density functional theory
资金
- NRF Grant [2016R1D1A1B02008461, 2017R1A2B4005175, 2021R1F1A1063691]
- KISTI supercomputing center [KSC-2018-CRE-0064]
- internal R&D programme at KAERI [524460-22]
- National Research Foundation of Korea [2016R1D1A1B02008461, 2021R1F1A1063691, 2017R1A2B4005175] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
First-principles band structure theory based on density functional theory (DFT) is essential for studying the topological properties of weakly-correlated systems. However, its application is limited in strongly-correlated f-electron systems. In this perspective, the band theoretical approaches to topological properties of strongly-correlated f-electron Kondo systems are examined. The current understanding of electronic structures and topological properties of strongly-correlated 4f-electron systems and a 5f-electron system is summarized, and future directions for improving theoretical band approaches to search for new topological f-electron systems are provided.
First-principles band structure theory on the basis of the density functional theory (DFT) plays an essential role in the investigation of topological properties of weakly-correlated systems. DFT band structures show clear bulk band crossings for Weyl and Dirac semimetals, and surface band crossings for topological insulators and topological-crystalline insulators. In contrast, for strongly-correlated f-electron systems, their topological properties are relatively less explored because the simple DFT does not work properly in describing the electronic structures of strongly-correlated f electrons. In this perspective, we examine the band theoretical approaches to topological properties of strongly-correlated f-electron Kondo systems. We recapitulate current status of understanding of electronic structures and topological properties of strongly-correlated 4f-electron systems, such as Ce, SmB6, and g-SmS, and also a 5f-electron system PuB4, the electronic structures of which were investigated by the DFT combined with the dynamical mean-field theory (DFT + DMFT). Finally, we provide future directions and perspectives of improving theoretical band approaches to search for new topological f-electron systems, as an outlook.
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