Electronic structure of La1-xCaxMnO3 determined by spin-polarized x-ray absorption spectroscopy: Comparison of experiments with band-structure computations

Document Type

Article

Publication Date

1-1-2003

Abstract

A model was developed to predict the temperature dependent changes in the local magnetic ordering based on spin-polarized Mn K-edge measurements of La1-xCaxMnO3. With this model, one can ascertain the change in local ordering that occurs on transiting the magnetic ordering temperature. Parallel local density approximation (LDA) and LDA+U computations are used to label the symmetries of the unoccupied bands, determine the degree of electron correlation and to provide a direct comparison with the band ordering predicted by the temperature dependent spin-polarized measurements. The spin magnetic moment and ordering of the t2g and eg states are also determined. We find that the occupied t2g orbitals are always ordered with lobes near 45° to the local Mn-O directions. The Mn K-edge main line splitting is discussed in terms of the effective spin-polarized charge density. The oxygen hole contribution to the net magnetic moment is seen to be important. We survey the spin-polarized x-ray absorption near-edge spectra of a large group of manganese oxides and show the general trends in the main line spin splitting as a function of valence. © 2003 The American Physical Society.

Identifier

0141651802 (Scopus)

Publication Title

Physical Review B Condensed Matter and Materials Physics

External Full Text Location

https://doi.org/10.1103/PhysRevB.68.014429

e-ISSN

1550235X

ISSN

10980121

Issue

1

Volume

68

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