Mott Insulating Ground State and its Proximity to Spin-Orbit Insulators in Na₂IrO₃

2009/07/04 by Hosub Jin, Heung‐Sik Kim, Jin, Hosub +8
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #FOS: Physical sciences #Magnetic and transport properties of perovskites and related materials #Materials Science (cond-mat.mtrl-sci) #Physics of Superconductivity and Magnetism #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.48550/arxiv.0907.0743

5 pages, 4 figures

arxiv created 2009/07/04 · openalex publication_date 2009/07/04 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We present an anti-ferromagnetically ordered ground state of Na₂IrO₃ based on density-functional-theory calculations including both spin-orbit coupling and on-site Coulomb interaction U. We show that the splitting of e_g' doublet states by the strong spin-orbit coupling is mainly responsible for the intriguing nature of its insulating gap and magnetic ground state. Due to its proximity to the spin-orbit insulator phase, the magnetic ordering as obtained with finite U is found to exhibit a strong in-plane anisotropy. The phase diagram of Na₂IrO₃ suggests a possible interplay between spin-orbit insulator and Mott anti-ferromagnetic insulator phases.

Related

• Role of local structural distortions on the origin of j=1/2 pseudo-spin state in sodium iridate
• Impact of structural distortions on the correlated electronic structure of orbital-selective Mott insulating Na₃Co₂SbO₆ under strains
• Geometrical, electronic, and magnetic properties ofNa0.5CoO2from first principles
• Pressure-induced dimerization and molecular orbitals formation in Na2RuO3 with strong correlation-enhanced spin-orbit coupling effect
• Antiferromagnetic Mott insulating state in single crystals of the hexagonal lattice material Na2IrO3