Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session T70: Poster Session III(1:00pm-4:00pm)
Thursday, March 7, 2019
BCEC Room: Exhibit Hall
Abstract: T70.00197 : Structure-property relationships in lacunar spinels from band theory*
James M Rondinelli
We systematically study the structure-property relationships within the lacunar spinels using ab initio density functional theory (DFT). We find that semi-local GGA functionals are able to predict insulating states with the low-symmetry rhombohedral phase without static correlation, but the high-temperature cubic phase is metallic due to orbital degeneracy. Spin-orbit coupling together with on-site Coulomb interactions are shown to reduce the local symmetry and open a small band gap within the cubic lattice. Our findings will assist understanding of the nature of these transitions and design new materials with tunable electronic states.
*This work is supported by the National Science Foundation (NSF) under award number DMR-1729303.
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