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Title: Nature of the insulating ground state of the 5d postperovskite CaIrO 3

In this study, the insulating ground state of the 5d transition metal oxide CaIrO 3 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 Ir 4+ spins. Furthermore, the spin-orbit coupling (SOC) hybridizes the t 2g states to open an insulating gap. These results indicate that CaIrO 3 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:
 [1] ;  [2] ;  [1] ;  [1] ;  [2] ;  [3] ;  [1]
  1. Hanyang Univ., Seoul (Korea)
  2. Iowa State Univ., Ames, IA (United States)
  3. Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Anhui (China)
Publication Date:
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
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)
Research Org:
Ames Lab., Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS
OSTI Identifier:
1234528
Alternate Identifier(s):
OSTI ID: 1213107

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., 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. doi: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. 2015. "Nature of the insulating ground state of the 5d postperovskite CaIrO3". United States. doi: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 = {2015},
month = {8}
}