Calculated Drude weight and optical gap across the metal–insulator transition in the R VO 3 series ( R = Sr, Ca, La, Y)

We studied the changes in the optical properties of the R VO 3 series ( R = Sr, Ca, La, Y) using band structure calculations. These oxides present a transition from a non-magnetic metallic phase in SrVO 3 –CaVO 3 , to an antiferromagnetic insulator state in LaVO 3 –YVO 3 . The standard LDA and GGA approach to DFT fails to reproduce the observed band gap in the LaVO 3 –YVO 3 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 SrVO 3 –CaVO 3 oxides exhibits a Drude contribution, whereas the insulating LaVO 3 –YVO 3 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. Graphical abstract