Universal linear-combination-of-atomic-orbitals parameters ford-state solids

作者: W. A. Harrison , S. Froyen

DOI: 10.1103/PHYSREVB.21.3214

关键词:

摘要: … band energies, we identify expressions for matrix elements … also the atomic term values (the diagonal matrix elements) for … that the term values for the free atom are a reasonable choice. …

参考文章(13)
Walter A. Harrison, Transition-Metal Pseudopotentials Physical Review. ,vol. 181, pp. 1036- 1053 ,(1969) , 10.1103/PHYSREV.181.1036
John A. Moriarty, Pseudopotential Form Factors for Copper, Silver, and Gold Physical Review B. ,vol. 1, pp. 1363- 1369 ,(1970) , 10.1103/PHYSREVB.1.1363
J A Moriarty, Equivalence of resonance and tight binding descriptions of the d band in transition metals Journal of Physics F: Metal Physics. ,vol. 5, pp. 873- 882 ,(1975) , 10.1088/0305-4608/5/5/007
D G Pettifor, An energy-independent method of band-structure calculation for transition metals Journal of Physics C: Solid State Physics. ,vol. 2, pp. 1051- 1069 ,(1969) , 10.1088/0022-3719/2/6/316
O.K. Andersen, Simple approach to the band-structure problem Solid State Communications. ,vol. 13, pp. 133- 136 ,(1973) , 10.1016/0038-1098(73)90210-X
O. K. Andersen, W. Klose, H. Nohl, Electronic structure of Chevrel-phase high-critical-field superconductors Physical Review B. ,vol. 17, pp. 1209- 1237 ,(1978) , 10.1103/PHYSREVB.17.1209
L. Hodges, H. Ehrenreich, Pseudopotential band calculations for ferromagnetic nickel Physics Letters. ,vol. 16, pp. 203- 204 ,(1965) , 10.1016/0031-9163(65)90800-0
F. M. Mueller, Combined Interpolation Scheme for Transition and Noble Metals Physical Review. ,vol. 153, pp. 659- 669 ,(1967) , 10.1103/PHYSREV.153.659
J. C. Slater, G. F. Koster, Simplified LCAO Method for the Periodic Potential Problem Physical Review. ,vol. 94, pp. 1498- 1524 ,(1954) , 10.1103/PHYSREV.94.1498
Robert W. Shaw, Walter A. Harrison, Reformulation of the Screened Heine-Abarenkov Model Potential Physical Review. ,vol. 163, pp. 604- 611 ,(1967) , 10.1103/PHYSREV.163.604