However, in view of the GGA potential it is not quite significant to establish a desirable band gaps of these alloys due to the involvement of localised f- electrons which commonly hindrances to predict the intimate electronic band structures of these alloys.
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Understanding the computational insights of spin-polarised density functional theory into the newly half-metallic f electron-based actinide perovskites SrMO<sub>3</sub> (M = Pa, Np, Cm, Bk).
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