Condensed-Matter Ab initio Approach for Strongly Correlated Electrons: Application to A Quantum Spin Liquid Candidate

摘要

Recently, condensed-matter ab initio approaches to strongly correlated electrons confined in crystalline solids have been developed and applied to transition-metal oxides and molecular conductors. In this paper, an ab initio scheme based on constrained random phase approximations and localized Wannier orbitals is applied to a spin liquid candidate Na_2IrO_3 and is shown to reproduce experimentally observed specific heat.