2015/01/31 by Sun-Woo Kim, C. Liu, Chen Liu +8 · 24 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Antiferromagnetism #Atomic physics #Condensed matter physics #Density functional theory #Electron #Ground state #Hybrid functional #Magnetic and transport properties of perovskites and related materials #Materials science #Metal #Metal–insulator transition #Mott insulator #Multiferroics and related materials #Phase (matter) #Physics #Quantum mechanics #Strongly correlated material #Superexchange #Tetragonal crystal system #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.115.096401
published in Physical Review Letters 115(9), 096401 (American Physical Society) · 5 pages, 4 figures + supplementary material
openalex publication_date 2015/08/26 · arxiv created 2015/09/03 · arxiv updated 2015/09/04 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.