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

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

Domenech, Samuel
•
Martins, Henrique Perin
•
Guedes, Eduardo Bonini  
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August 1, 2019
European Physical Journal B

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.

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Type
research article
DOI
10.1140/epjb/e2019-100187-3
Web of Science ID

WOS:000478645100003

Author(s)
Domenech, Samuel
•
Martins, Henrique Perin
•
Guedes, Eduardo Bonini  
•
Ochekoski Mossanek, Rodrigo Jose
•
Abbate, Miguel
Date Issued

2019-08-01

Publisher

SPRINGER

Published in
European Physical Journal B
Volume

92

Issue

8

Start page

169

Subjects

Physics, Condensed Matter

•

Physics

•

solid state and materials

•

y1-xcaxvo3

•

exchange

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
GR-DIL  
Available on Infoscience
August 17, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/159936
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