Nature of the insulating ground state of the 5d postperovskite CaIrO3
Abstract
In this study, 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 t2g 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 t2g 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.
- Authors:
-
- Hanyang Univ., Seoul (Korea)
- Iowa State Univ., Ames, IA (United States)
- Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Anhui (China)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1234528
- Alternate Identifier(s):
- OSTI ID: 1213107
- Report Number(s):
- IS-J-8795
Journal ID: ISSN 0031-9007; PRLTAO; TRN: US1600382
- Grant/Contract Number:
- 2015R1A2A2A01003248; KSC-2014-C3-011; AC02-07CH11358; 61434002
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 115; Journal Issue: 9; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Kim, Sun -Woo, Liu, Chen, Kim, Hyun -Jung, Lee, Jun -Ho, Yao, Yongxin, Ho, Kai -Ming, and Cho, Jun -Hyung. Nature of the insulating ground state of the 5d postperovskite CaIrO3. United States: N. p., 2015.
Web. doi:10.1103/PhysRevLett.115.096401.
Kim, Sun -Woo, Liu, Chen, Kim, Hyun -Jung, Lee, Jun -Ho, Yao, Yongxin, Ho, Kai -Ming, & Cho, Jun -Hyung. Nature of the insulating ground state of the 5d postperovskite CaIrO3. United States. https://doi.org/10.1103/PhysRevLett.115.096401
Kim, Sun -Woo, Liu, Chen, Kim, Hyun -Jung, Lee, Jun -Ho, Yao, Yongxin, Ho, Kai -Ming, and Cho, Jun -Hyung. Wed .
"Nature of the insulating ground state of the 5d postperovskite CaIrO3". United States. https://doi.org/10.1103/PhysRevLett.115.096401. https://www.osti.gov/servlets/purl/1234528.
@article{osti_1234528,
title = {Nature of the insulating ground state of the 5d postperovskite CaIrO3},
author = {Kim, Sun -Woo and Liu, Chen and Kim, Hyun -Jung and Lee, Jun -Ho and Yao, Yongxin and Ho, Kai -Ming and Cho, Jun -Hyung},
abstractNote = {In this study, 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 t2g 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 t2g 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.},
doi = {10.1103/PhysRevLett.115.096401},
journal = {Physical Review Letters},
number = 9,
volume = 115,
place = {United States},
year = {Wed Aug 26 00:00:00 EDT 2015},
month = {Wed Aug 26 00:00:00 EDT 2015}
}
Web of Science
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