Band structure calculations cerium

Villain, J., l959, J. Phys. Chem. Solids 11, 303. Waber, J.T. and A.C. Switendick, 1965, Results of augmented plane wave calculation of the band structure of cerium metal. Proceedings of the Fifth Rare Earth Research Conference, Ames, Iowa, 1%5, Book II. pp. 75-88. 

Relativity affects the kinetic term and the exchange-correlation potential in the Kohn-Sham equation. As investigated in detail for the uranium atom and the cerium atom, the relativistic effect on the exchange correlation potential is rather small and therefore we use /Ac[ ( )] in n relativistic band structure calculation. The relativistic effect on the kinetic term is appreciably large and can be taken into account by adopting the Kohn-Sham-Dirac one-electron equation instead of eq. (3) as follows ... 

We start with the question of what happens to the large orbital moment of f electrons when they are hybridized with other states in solids. This question, of course, is central to understanding the unusual properties of actinide (and cerium) compounds. Form-factor measurements had shown the importance of hybridization effects in compounds such as UGej (Lander et al. 1980), but at that time no theory had been developed to handle these effects in particular the orbital contribution was known to be incorrectly treated in band-structure calculations (Brooks et al. 1984, Brooks 1985). Brooks, Johansson, and their collaborators corrected this deficiency by adding an orbital polarization term in the density-functional approximation (see the chapter by Brooks and Johansson (ch. 112) in this volume). When they made calculations on a series of intermetallic compounds, particularly those with a transition metal in the compact fee Laves phase, they found that the value of was reduced compared to the free-ion values. Loosely speaking, we can associate such a partial quenching of the /j ,-value with the fact that the 5f electrons have become partially itinerant, and we know that fully itinerant electrons (in the 3d metals, for example) have 0. 

---