Characterization of the electronic structure of crystalline compounds through their localized Wannier functions (original) (raw)

2002, The Journal of Chemical Physics

The crystalline orbitals of seven oxygen containing compounds with increasing degree of covalent character ͑MgO, MnO, ZnO, Al 2 O 3 , SiO 2 , AlPO 4 , and CaSO 4 ) 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 indices͒. Systematic trends are observed along the series.

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Characterization of the electronic structure of crystalline compounds through their localized Wannier functions (original) (raw)

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