Calculation and interpretation ofK-shell x-ray absorption near-edge structure of transition metal oxides

Interpretation of the Ni K-edge EXAFS in nanocrystalline nickel oxide using molecular dynamics simulations

“…In particular, the Ni K-edge absorption is caused by the transition of a 1s electron of nickel from its The interpretation of the Ni K-edge XANES in NiO has been a topic of extensive studies in the past [26,27,28,29,30,31,32,33]. The use of the multiple-scattering approach allowed understanding the origin of main peaks to be due to the scattering by atoms of the first ten coordination shells surrounding the absorber [26,30]. The pre-edge peak A (Fig.…”

The electronic structure and band hybridization of Co/Ti doped BaFe12O19

“…[18], [19] and [20]. This self-consistent approach (FEFF8) are real space Green's function (RSGF) calculations, which include full multiple scattering (FMS) from atoms within a cluster of a given size, using the spinor relativistic approximation for the solutions of the Dirac equation.…”

Role of exchange and correlation potential in calculating x-ray absorption spectra of half-metallic alloys: Mn and CuK-edge XANES inCu2MnMHeusler alloys (Hatada1, Chaboy2 2007Phys. Rev. B214180View full textAdd to dashboardCite

“…The experience accumulated through the calculation of the absorption cross section for different systems suggests that the HL ECP offers good performance in the case of metals, while for ionic and covalent systems, the use of DH seems to be more adequate. [17][18][19][20][21] However, the variety of reported results indicates that this choice is material specific and, unfortunately, prevents one from a priori fixing the ECP for each particular case. In this work, we have faced this problem in connection to the case of half-metallic alloys.…”