TY - JOUR

T1 - X-ray emission and photoelectron spectra of (formula presented)

AU - Kurmaev, E. Z.

AU - Korotin, M. A.

AU - Galakhov, V. R.

AU - Finkelstein, L. D.

AU - Zabolotzky, E. I.

AU - Efremova, N. N.

PY - 1999

Y1 - 1999

N2 - The results of measurements of x-ray photoelectron (XPS), x-ray emission (XES), and x-ray absorption spectra and local spin-density approximation band structure (LSDA) calculations of (Formula presented) are presented. The excitation energy dependence of Mn (Formula presented) and O (Formula presented) x-ray emission spectra of (Formula presented) is measured using tunable synchrotron radiation. The XES measurements yielded no photon energy dependence for the O (Formula presented) spectra, but the Mn (Formula presented) spectra yielded inelastic scattering losses of 2 and 6 eV, corresponding to features in the structure of the occupied part of the valence band. Comparing XPS and XES measurements with LSDA band-structure calculations, one concludes that the electronic structure of the compound consists mainly of Mn (Formula presented) and O (Formula presented) states. States of (Formula presented) character localized at the Mn site predominate near the top of the valence band (VB). Some differences in the Mn (Formula presented) distribution in this part of the XPS valence band and Mn (Formula presented) XES with d symmetry due to spin-selection rules that govern the Mn (Formula presented) XES. In addition, the Mn (Formula presented) states distribution is hybridized with the O (Formula presented) part of the VB. Mn (Formula presented) XES spectra were determined relative to the Fermi energy by assuming normal x-ray emission begins from the lowest level of the (Formula presented) intermediate state (which is the Mn (Formula presented) ionizatation threshold). From the local spin-density approximation, the orbital character of the Mn (Formula presented) electrons can be assigned (Formula presented) symmetry at the top of the valence band (Formula presented) in the central part of the VB, and equal contributions of (Formula presented) and (Formula presented) states at the bottom of the valence band.

AB - The results of measurements of x-ray photoelectron (XPS), x-ray emission (XES), and x-ray absorption spectra and local spin-density approximation band structure (LSDA) calculations of (Formula presented) are presented. The excitation energy dependence of Mn (Formula presented) and O (Formula presented) x-ray emission spectra of (Formula presented) is measured using tunable synchrotron radiation. The XES measurements yielded no photon energy dependence for the O (Formula presented) spectra, but the Mn (Formula presented) spectra yielded inelastic scattering losses of 2 and 6 eV, corresponding to features in the structure of the occupied part of the valence band. Comparing XPS and XES measurements with LSDA band-structure calculations, one concludes that the electronic structure of the compound consists mainly of Mn (Formula presented) and O (Formula presented) states. States of (Formula presented) character localized at the Mn site predominate near the top of the valence band (VB). Some differences in the Mn (Formula presented) distribution in this part of the XPS valence band and Mn (Formula presented) XES with d symmetry due to spin-selection rules that govern the Mn (Formula presented) XES. In addition, the Mn (Formula presented) states distribution is hybridized with the O (Formula presented) part of the VB. Mn (Formula presented) XES spectra were determined relative to the Fermi energy by assuming normal x-ray emission begins from the lowest level of the (Formula presented) intermediate state (which is the Mn (Formula presented) ionizatation threshold). From the local spin-density approximation, the orbital character of the Mn (Formula presented) electrons can be assigned (Formula presented) symmetry at the top of the valence band (Formula presented) in the central part of the VB, and equal contributions of (Formula presented) and (Formula presented) states at the bottom of the valence band.

UR - http://www.scopus.com/inward/record.url?scp=16644399126&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.59.12799

DO - 10.1103/PhysRevB.59.12799

M3 - Article

AN - SCOPUS:16644399126

VL - 59

SP - 12799

EP - 12806

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

SN - 1098-0121

IS - 20

ER -