Journal
PHYSICAL REVIEW LETTERS
Volume 115, Issue 9, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.115.096401
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Funding
- National Research Foundation of Korea (NRF) grant - Korea Government [2015R1A2A2A01003248]
- Program of Introducing Talents of Discipline to Universities of Ministry of Education (MOE)
- State Administration of Foreign Experts Affairs of the People's Republic of China (SAFEA)
- NSFC [61434002]
- KISTI supercomputing center [KSC-2014-C3-011]
- U.S. DOE, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering
- Iowa State University [DE-AC02-07CH11358]
- National Research Foundation of Korea [2015R1A2A2A01003248] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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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