Stability of Transition-Metal Impurities in Ionic Fluorides from Approximate Hartree-Fock Cluster Calculations

摘要: Abstract The location of the 3 d levels 10 transition-metal impurities in band gaps four ionic fluorides has been investigated by independent Hartree-Fock (HF) cluster calculations on open-shell M F n- 6 systems [ = Cr z+ ( z 1-3), Mn Fe 1-2), and V 2-3)] closed-shell AF A Li + , Na Mg 2+ Zn ). variation orbital energies with -F distance deduced from corresponding at different sizes. gap edges for LiF, NaF, KMgF KZnF have estimated calculations: highest occupied level HF 1 1g ground state, lowest unoccupied level, first excited T 1u state. These combined to prepare approximate energy-distance diagrams that describe impurity relative host crystal. give very valuable information stability probable lattice relaxation induced upon substitution. Such is difficult obtain either experimentally or means large-scale quantum-mechanical calculations.