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