Calculated Drude weight and optical gap across the metal–insulator transition in the RVO3 series (R = Sr, Ca, La, Y)
Departamento de Física, Universidade Federal do Paraná,
Caixa Postal 19044,
Curitiba PR, Brazil
a Present addresses: Institut de Physique, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland and Swiss Light Source, Paul Scherrer Institut, 5232 Villigen, Switzerland.
b e-mail: firstname.lastname@example.org
Received in final form: 5 June 2019
Published online: 5 August 2019
We 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.
Key words: Solid State and Materials
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2019