Abstract
The electronic and transport properties of Mg1-xScxO (x = 0, 0.25, 0.5 and 1) alloys are investigated using the first principles total energy pseudopotential and the full potential linearized augmented plane wave (FP-LAPW) methods under the density functional theory (DFT). Since Mg and Sc atoms have comparable sizes, the substitution of Sc for Mg in the conventional unit cell of the rock salt structure of MgO is viable. The relaxed structures of the alloys are used to elucidate the electronic and transport properties using the semi-classical Boltzmann transport theory.
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Ramanathan, A.A. (2022). The Effect of Scandium on the Electronic and Transport Properties of MgO. In: Maier, P., Barela, S., Miller, V.M., Neelameggham, N.R. (eds) Magnesium Technology 2022. The Minerals, Metals & Materials Series. Springer, Cham. https://doi.org/10.1007/978-3-030-92533-8_52
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DOI: https://doi.org/10.1007/978-3-030-92533-8_52
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