Application of fast self-consistent cluster calculations for large systems to the electronic structure of solids
- 1 August 1979
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 9 (8) , 1589-1611
- https://doi.org/10.1088/0305-4608/9/8/011
Abstract
Using the multiscattering approach the electron Green's functions of clusters of atoms approximating extended solids are calculated in r space. Exploiting the point symmetries of the system and separating the Green's function into structure- and energy-dependent parts allows calculations for clusters consisting of up to 200 atoms. In these self-consistent calculations the influence of the cluster size on the local densities of states is discussed and the results are compared to those of bandstructure work. As examples the authors discuss the systems BCC Nb the rocksalt structure compound YS and, as a representative for a complex structure, the compound Th4H15. The results are applied to the calculation of superconducting transition temperatures.Keywords
This publication has 34 references indexed in Scilit:
- Effect of self-consistency and exchange on the electronic structure of the transition metals, V, Nb, and TaPhysical Review B, 1977
- Electron-phonon interaction in cubic systems: Application to niobiumPhysical Review B, 1976
- Linear methods in band theoryPhysical Review B, 1975
- Transition temperature of strong-coupled superconductors reanalyzedPhysical Review B, 1975
- Pressure dependence of the superconducting transition temperature of Th4H15Solid State Communications, 1974
- The sensitivity of the transition temperature to changes in α2 F(ω)The European Physical Journal A, 1973
- Self-Consistent Band Structure of Niobium at Normal and Reduced Lattice SpacingsPhysical Review B, 1973
- Photoemission studies of d-band structure in Sc, Y, Gd, Ti, Zr, Hf, V, Nb, Cr and MoSolid State Communications, 1969
- The density of electrons in a perfect or imperfect latticeProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1967
- The electronic structure of disordered systemProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1964