2020
DOI: 10.3389/fchem.2020.00526
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Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Abstract: The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca 1-x Cr x O compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran-Blaha-modifie… Show more

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Cited by 9 publications
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References 76 publications
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