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In this paper, the differential effects brought about by the MgO, CaO, and SrO family of hosts on the topology of the energy surface corresponding to the ground state of the clusters (CuO6)10− and (AgO6)10− along the a1g and eg,θ vibrational modes, are studied by means of the ab initio embedding model potential method (AIEMP) at the restricted open‐shell Hartree–Fock level. For all six defect crystals, the equilibrium geometries, Jahn–Teller energies, vibrational frequencies, and relative energies between D4h elongated and compressed structures (energy barriers) have been calculated using (a) two different definitions of the defect cluster, namely (MeO6)10− and (MeO6M6)2+ (Me=Cu, Ag; M=Mg, Ca, Sr), (b) two different cluster LCAO expansions (including or not impurity second neighbor components), and (c) relativistic Cowan–Griffin ab initio (core and environment) model potentials. The results show the importance of using basis set functions located at lattice sites next to the (CuO6)10− and (AgO6)10− cluste...

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

<i>Ab</i> <i>initio</i> model potential study of environmental effects on the Jahn–Teller parameters of Cu2+ and Ag2+ impurities in MgO, CaO, and SrO hosts

Ab initio model potential study of environmental effects on the Jahn–Teller parameters of Cu2+ and Ag2+ impurities in MgO, CaO, and SrO hosts