Nature of the Insulating Ground State of the 5d Postperovskite CaIrO3
- Authors
- Kim, Sun-Woo; Liu, Chen; Kim, Hyun-Jung; Lee, Jun-Ho; Yao, Yongxin; Ho, Kai-Ming; Cho, Jun Hyung
- Issue Date
- Aug-2015
- Publisher
- AMER PHYSICAL SOC
- Citation
- PHYSICAL REVIEW LETTERS, v.115, no.9, pp.1 - 5
- Indexed
- SCIE
SCOPUS
- Journal Title
- PHYSICAL REVIEW LETTERS
- Volume
- 115
- Number
- 9
- Start Page
- 1
- End Page
- 5
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/142943
- DOI
- 10.1103/PhysRevLett.115.096401
- ISSN
- 0031-9007
- Abstract
- The insulating ground state of the 5d transition metal oxide CaIrO3 has been classified as a Mott-type insulator. Based on a systematic density functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation functionals, we reveal that the Ir t(2g) states exhibit large splittings and one-dimensional electronic states along the c axis due to a tetragonal crystal field. Our hybrid DFT calculation adequately describes the antiferromagnetic (AFM) order along the c direction via a superexchange interaction between Ir4+ spins. Furthermore, the spin-orbit coupling (SOC) hybridizes the t(2g) states to open an insulating gap. These results indicate that CaIrO3 can be represented as a spin-orbit Slater insulator, driven by the interplay between a long-range AFM order and the SOC. Such a Slater mechanism for the gap formation is also demonstrated by the DFT + dynamical mean field theory calculation, where the metal-insulator transition and the paramagnetic to AFM phase transition are concomitant with each other.
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