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

Amall Ramanathan; Jamil Khalifeh

doi:10.20944/preprints202011.0573.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

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

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 2.99μ_B. 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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Electronic, Magnetic and Optical Properties of XScO₃ (X=Mo, W) Perovskites

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