LDA+ U calculations for 4d impurities in Rb
VI Anisimov, PH Dederichs - Solid state communications, 1992 - Elsevier
We present improved density functional calculations for the electronic structure of 4d
transition metal impurities in Rb. Exchange and correlation are described by superimposing
exchange and correlation corrections of the Anderson model in the mean field
approximation on the paramagnetic potential of the local density approximation (LDA). In
this way a more consistent description of the atomic limit is obtained. In all cases we find
“ionic” dn configurations to be more stable than LDA configurations with equal occupations …
transition metal impurities in Rb. Exchange and correlation are described by superimposing
exchange and correlation corrections of the Anderson model in the mean field
approximation on the paramagnetic potential of the local density approximation (LDA). In
this way a more consistent description of the atomic limit is obtained. In all cases we find
“ionic” dn configurations to be more stable than LDA configurations with equal occupations …
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