Spin-polarized relativistic calculations in linear augmented-Slater-type-orbital method

Abstract

The linear augmented-Slater-type-orbital (LASTO) method, as one of real-space band theories, is generalized to a spin-polarized Dirac-type density-functional in full potential scheme. Since the Bloch sum of Slater-type orbital can do the Fourier transformation analytically with a conditional convergence, it is not only easily extendable to a full-potential scheme, but also have a high compatibility to a four-component relativistic linear-augmented-plane-wave method. In this paper, the formulation of this full potential Dirac-type LASTO (DLASTO) method is presented in a self-contained manner. By applying it to a typical material for each of the 3d-, 4f-and 5f-electron systems, we discuss some of the cut-off parameters and orbital choices required in the DLASTO calculation and provide guidelines for their settings. In addition, the electronic structure and magnetism for each of these systems will be discussed.

On membrane-based approaches for rare earths separation and extraction – Recent developments

“…Compounds of Ln(II) and Ln(IV) can be generated when the relatively favorable energy of a particular 4f n /5d 1 electron configuration shows a possibility, and these uncommon species are frequently very reactive [107,108]. Moreover, to describe the orbitals for the materials having 3d-, 4f-, and 5d-electron systems, the linear augmented-Slater-type-orbital (LASTO) approach should be applied [109]. Fig.…”