The CTM4XAS program for EELS and XAS spectral shape analysis of transition metal L edges

Abstract

The CTM4XAS program for the analysis of transition metal L edge Electron Energy Loss Spectroscopy (EELS) or X-ray Absorption Spectra (XAS) is explained. The physical background of the calculations is briefly discussed. The program consists of three theoretical components, based on, respectively, atomic multiplet theory, crystal field theory and charge transfer theory. The theoretical concepts are explained and a number of examples are presented. The calculation of the 2p EELS and XAS spectra of transition metal ions, is given in detail, including their Magnetic Circular Dichroism (MCD). In addition, examples of 1s, 2s, 3s, 2p and 3p X-ray Photoemission Spectroscopy (XPS) are given.

Electric in-plane polarization in multiferroic CoFe2O4/BaTiO3 nanocomposite tuned by magnetic fields

“…3, the experimental soft X-ray absorption near-edge structure (XANES) and the associated XLD of Ti in magnetic remanence after magnetizing along the z direction (m 0 H ¼ 3 T) are compared with charge-transfer multiplet calculations using the CTM4XAS program 18 . The following discussion of the influence of the Ti 4 þ ion displacement on the X-ray absorption spectra is based on crystal field parameters.…”

Electronic Reconstruction at the Interface Between Band Insulating Oxides: The LaAlO3/SrTiO3 System

“…A different interpretation of the titanium XMCD data arises from a systematic work performed on LAO/STO samples in both strongly and poorly oxidizing and Ti 4+ configurations using the atomic multiplet scattering code CTM4XAS [81]. Blue lines are obtained assuming a Ti 4+ oxidation state of titanium, red and black data are obtained assuming a Ti 3+ (with and without charge transfer respectively) oxidation state.…”

Electronic states ofRFe2O4(R=Lu,Yb,TmLafuerza1, García2, Subı́as3 et al. 2014Phys. Rev. B10241View full textAdd to dashboardCite

“…The high temperature hexagonal cell of LuFe 2 O 4 [9] with two nonequivalent oxygen atoms O1(6c) and O2(6c) was employed to obtain the atomic positions. On the other hand, simulations of XANES and XMCD spectra at the Fe L 2,3 edges were performed in the framework of the multiplet theory [50] by using the CTM4XAS code [51]. In this case, XANES simulations were independently carried out for Fe +2 and Fe +3 ions.…”