Theoretical study of Mn K-edge in La1-xCaxMnO3

Document Type

Article

Publication Date

3-1-2001

Abstract

Effects of (i) local magnetic ordering, (ii) lattice distortions, and (iii) Mn 3d - O 2p hybridization on the shape of Mn K- edge XANES spectra of La1-xCaxMnO3 have been evaluated numerically and compared with available experimental data. We calculated the spin-polarized Mn K-edge spectra. An energy splitting between spin-up and spin-down XANES of 0.5-1.1 eV contributes to the broadening of the total XANES below TN(Tc). To simulate lattice polaronic distortions across a MI transition the Mn K-edge spectra were calculated twice: assuming R-3c (R=1.96 Å) and Pbnm (R1=1.91, R2=1.97, and R3=2.16 Å) symmetries. Results could qualitatively reproduce the observed energy "shift" across the transition. A pre-edge peak at E∼ 6542 eV and feature B3 at ∼6 eV above the main peak were found to be related to the Mn 3d - O 2p hybridization. The feature B3 should be assigned to a shake-up transition. The calculated K-edge spectrum was obtained as a convolution product of the single-electron XANES and the spectrum of many-body excitations in the Mn-O electronic states in the presence of the 1s core-hole.

Identifier

0348141574 (Scopus)

Publication Title

Journal of Synchrotron Radiation

External Full Text Location

https://doi.org/10.1107/S0909049501000358

ISSN

09090495

PubMed ID

11512971

First Page

898

Last Page

900

Issue

2

Volume

8

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