2015/12/18 by Bongjae Kim, Beom Hyun Kim, Kyoo Kim +1
Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Condensed Matter Physics #Conductivity #Coupling (piping) #Electronic correlation #Electronic structure #Fermi level #Heusler alloys: electronic and magnetic properties #Optical conductivity #Physics of Superconductivity and Magnetism #Ultimate tensile strength #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1038/srep27095
published as Sci. Rep. 6, 27095 (2016)
arxiv created 2015/12/18 · openalex publication_date 2016/06/03 · arxiv updated 2016/06/07 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We have systematically investigated substrate-strain effects on the electronic structures of two representative Sr-iridates, a correlated-insulator Sr2IrO4 and a metal SrIrO3. Optical conductivities obtained by the ab initio electronic structure calculations reveal that the tensile strain shifts the optical peak positions to higher energy side with altered intensities, suggesting the enhancement of the electronic correlation and spin-orbit coupling (SOC) strength in Sr-iridates. The response of the electronic structure upon tensile strain is found to be highly correlated with the direction of magnetic moment, the octahedral connectivity, and the SOC strength, which cooperatively determine the robustness of Jeff = 1/2 ground states. Optical responses are analyzed also with microscopic model calculation and compared with corresponding experiments. In the case of SrIrO3, the evolution of the electronic structure near the Fermi level shows high tunability of hole bands, as suggested by previous experiments.