Alternative Transition-Metal Pseudopotential
- 15 December 1969
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 188 (3) , 1170-1172
- https://doi.org/10.1103/physrev.188.1170
Abstract
We consider the pseudopotential interaction between the -like electrons in metals that also contain electrons, using Hubbard's hybrid representation of the Korringa-Kohn-Rostoker (KKR) band-structure method, in a manner similar to that recently employed by the author in discussing the total energy of -band metals. The interaction is formulated as a sum of two parts: (1) a direct interaction between orthogonalized plane waves (OPW's), which is similar to the "transition-metal pseudopotential" recently defined by Harrison from a modified OPW viewpoint, and (2) an indirect interaction via the electrons, similar to Harrison's "hybridizing terms." We then combine these two parts and arrive at the KKR-Ziman form of the pseudopotential as the resultant effective interaction. The author's previous result for the total energy of an alkaline earth or noble metal is reinterpreted as the consequence of using the KKR-Ziman pseudopotential with a -scattering resonance.
Keywords
This publication has 6 references indexed in Scilit:
- Total Energy of-Band Metals: Alkaline-Earth and Noble MetalsPhysical Review B, 1969
- Transition-Metal PseudopotentialsPhysical Review B, 1969
- Modifications to the Orthogonalized-Plane-Wave Method for Use in Transition Metals: Electronic Band Structure of NiobiumPhysical Review B, 1967
- The approximate calculation of electronic band structureProceedings of the Physical Society, 1967
- Interaction in Transition MetalsPhysical Review B, 1967
- TheTmatrix, theKmatrix, d bands andl-dependent pseudo-potentials in the theory of metalsProceedings of the Physical Society, 1965