Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Electronic, Magnetic and Optical Properties of XScO3 (X=Mo, W) Perovskites

Version 1 : Received: 19 November 2020 / Approved: 23 November 2020 / Online: 23 November 2020 (09:24:43 CET)

A peer-reviewed article of this Preprint also exists.

Journal reference: PeerJ Materials Science 2021
DOI: 10.7717/peerj-matsci.15


Density Functional Theory (DFT) full potential linearized augmented plane wave (FP-LAPW) method with the Modified Becke-Johnson (mBJ) approximation is used to perform spin polarised calculations of the transition metal perovskites MoScO3 and WScO3. Both depict half metallic behaviour with semiconducting and metallic in the minority and majority spins respectively. MoScO3 and WScO3 have indirect R− Γ band gaps in the minority spin channels of 3.61 and 3.82eV respectively. Moreover, they both show substantial magnetic moments of 2.99μB. In addition, we calculate the dielectric function, optical conductivity and the optical constants, namely, the refractive index, the reflectivity, the extinction and absorption coefficients.


DFT-mBJ; magnetic moments; optical conductivity; perovskites

Comments (0)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our diversity statement.

Leave a public comment
Send a private comment to the author(s)
Views 0
Downloads 0
Comments 0
Metrics 0

Notify me about updates to this article or when a peer-reviewed version is published.

We use cookies on our website to ensure you get the best experience.
Read more about our cookies here.