Abstract
Abstract Local distortions and optical properties induced by the substitutional Cr3+ impurity in the MgO host lattice are computed using the embedded cluster approach implemented in the ICECAP (ionic crystal with electronic cluster, automatic program) code. Our calculations predict inward relations of the six O2− nearest neighbors surrounding the Cr3+ ion for both cubic and noncubic (tetragonal and orthorhombic) configurations in MgO. For the cubic configuration, selected low-lying excited states, including the 10 Dq generator 4T2, are calculated at several Cr-O separations. After taking into account lattice relaxations and correlation corrections, the computed 10 Dq value lies 0.19 eV lower than the experimental one.
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