Abstract
The crystalline orbitals of seven oxygen containing compounds with increasing degree of covalent character (MgO, MnO, ZnO, Al2O3, SiO2, AlPO4, and CaSO4) are localized according to a Wannier–Boys mixed scheme recently implemented. The resulting Wannier functions are analyzed in terms of various indices (centroids positions, second-order central moment tensor, its eigenvalues and principal axes, Mulliken population analysis, and atomic localization indices). Systematic trends are observed along the series.
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