Electronic structure and x-ray magnetic circular dichroism in uranium monochalcogenides

Abstract

The electronic structure and x-ray magnetic circular dichroism (XMCD) spectra of US, USe, and UTe are investigated theoretically from first principles, using the fully relativistic Dirac LMTO band structure method. The electronic structure is obtained with the local spin-density approximation (LSDA), as well as with a generalization of the LSDA+U method which takes into account that in the presence of spin-orbit coupling the occupation matrix of localized electrons becomes non-diagonal in spin indexes. The origin of the XMCD spectra in the compounds is examined.

Electronic structure of UGe2 at ambient pressure: Comparison with X-ray photoemission spectra

“…These authors also used a wide range of U values varying between 0 and 4.5 eV, to find the proper U value, but in the LSDA þ U approach. Also several authors of earlier papers on various uranium compounds [44,50,51] As expected, both papers by Settai et al [52] as well as Biasini and Tro c [27] reported that, under the assumption that the 5f electrons are itinerant (as in this work), the non-magnetic FS of UGe 2 , obtained by the LAPW method within LDA, exists in three bands and is in overall agreement with our results.…”

Element selective X-ray magnetic circular and linear dichroisms in ferrimagnetic yttrium iron garnet films

“…We used the PY-LMTO-LSDA code (relativistic version 5.00.4) developed by Perlov and Yaresko according to principles detailed elsewhere [73][74][75][76]. Following MacDonald and Vosko [77], the Dirac HamitonianĤ D can be decomposed aŝ H D ¼Ĥ 0 þĤ m witĥ Gunnarson and Lundqvist [79]; Morruzzi-Williams-Janak [80]; Vilk-Nusair-Vosko [81]; Perdew and Zunger [82]; Perdew and Wang [83].…”

“…In principle, the screened Hubbard's repulsion parameter U, which enters the expressions for the matrix elements of V ee , could be estimated from constrained LSDA calculations. In practice, however, U is most often treated as an adjustable parameter, as well as the Stoner exchange parameter J [75].…”

Electronic structure, optical and X‐ray emission spectra in FeS2

“…The details of the computational method are described in our previous papers [40,41], and here we only mention some aspects specific to the present calculations. The calculations (corresponding to zero temperature) were performed for the experimentally observed lattice constant a = 5.416 Å using the fully relativistic linear-muffin-tinorbital (RLMTO) method [42,43].…”