Calculated Drude weight and optical gap across the metal-insulator transition in the RVO3 series (R = Sr, Ca, La, Y)

Domenech, SamuelMartins, Henrique PerinGuedes, Eduardo BoniniOchekoski Mossanek, Rodrigo JoseAbbate, Miguel2019-08-172019-08-172019-08-172019-08-0110.1140/epjb/e2019-100187-3https://infoscience.epfl.ch/handle/20.500.14299/159936WOS:000478645100003We studied the changes in the optical properties of the RVO3 series (R = Sr, Ca, La, Y) using band structure calculations. These oxides present a transition from a non-magnetic metallic phase in SrVO3-CaVO3, to an antiferromagnetic insulator state in LaVO3-YVO3. The standard LDA and GGA approach to DFT fails to reproduce the observed band gap in the LaVO3-YVO3 insulating compounds. We show here that the use of the modified Becke-Johnson exchange potential in the calculation of the optical properties solves this problem. In particular, the optical conductivity of the metallic SrVO3-CaVO3 oxides exhibits a Drude contribution, whereas the insulating LaVO3-YVO3 materials reflects the opening of the optical gap. We also show that the calculated optical conductivity of these materials is in good agreement with previous experimental results.Physics, Condensed MatterPhysicssolid state and materialsy1-xcaxvo3exchangeCalculated Drude weight and optical gap across the metal-insulator transition in the RVO3 series (R = Sr, Ca, La, Y)text::journal::journal article::research article