Nature of the Insulating Ground State of the 5d Postperovskite CaIrO3

Title
Nature of the Insulating Ground State of the 5d Postperovskite CaIrO3
Authors
조준형
Keywords
SR2IRO4; PHASE
Issue Date
2015-08
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW LETTERS, v. 115, NO 9, Page. 96401-96405
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.
URI
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.115.096401http://hdl.handle.net/20.500.11754/26798
ISSN
0031-9007; 1079-7114
DOI
http://dx.doi.org/10.1103/PhysRevLett.115.096401
Appears in Collections:
COLLEGE OF NATURAL SCIENCES[S](자연과학대학) > PHYSICS(물리학과) > Articles
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