Uniform susceptibilities of metallic elements

Abstract

The exchange-correlation enhanced spin susceptibilities of 32 metallic elements from Li through In have been calculated using the spin-polarized exchange-correlation functional of von Barth and Hedin. Since these 32 elements include both the 3d and 4d transition series, the calculations clearly exhibit both the normal trends with atomic number and the anomalies responsible for ferromagnetism. The susceptibilities were obtained by evaluating the Vosko-Perdew approximate formal solution of the linear-response problem for each element, using fully self-consistent nonmagnetic ground-state energy bands and wave functions. In addition, the accuracy of the Vosko-Perdew approximation itself was tested for Cr by performing a separate nonperturbative spin-polarized calculation of the response (for the same exchange-correlation functional) to an external magnetic field for this metal (the two susceptibilities agree to within 10%). © 1977 The American Physical Society.