Ligand-field effects for the 3p photoelectron spectra of Cr2O3

Description:

This article discusses ligand-field effects for the 3p photoelectron spectra of Cr2O3.

Creator(s):
Creation Date: May 28, 2004
Partner(s):
UNT College of Arts and Sciences
Collection(s):
UNT Scholarly Works
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Total Uses: 130
Past 30 days: 1
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Creator (Author):
Bagus, Paul S.

University of North Texas

Creator (Author):
Ilton, Eugene S.

Pacific Northwest National Laboratory

Creator (Author):
Rustad, James R.

Pacific Northwest National Laboratory

Publisher Info:
Publisher Name: American Physical Society
Place of Publication: [College Park, Maryland]
Date(s):
  • Creation: May 28, 2004
Description:

This article discusses ligand-field effects for the 3p photoelectron spectra of Cr2O3.

Degree:
Department: Chemistry
Note:

Copyright 2004 American Physical Review. The following article appeared in Physical Review B, 69:20; http://prb.aps.org/abstract/PRB/v69/i20/e205112

Note:

Abstract: A major reason for the departure of core level X-ray photoelectron spectra (XPS) of transition metal cations in oxides from the predictions of atomic models is shown to arise from ligand field splittings in the initial state of photoemission. This splitting often leads to a change in the spatial degeneracy of the initial state but the consequences of this for XPS have not been explicitly identified in prior work. Further changes arise from ligand field splittings in the core-hole final states. Results are reported for non-empirical, cluster model many body wavefunctions for the 3p XPS of Cr2O3. The agreement of the theoretical cluster model XPS with experiment is considerably improved over the pure atomic model. Furthermore, the treatment allows screening of the core hole through changes in the covalent character of the cluster orbitals. This is quite different from the usual description of screening in oxides within the framework of charge transfer configurations and it offers new insights into the role of charge transfer for satellite structure.

Physical Description:

6 p.

Language(s):
Subject(s):
Keyword(s): photoemissions | photoelectrons | spectra | electron spectroscopy
Source: Physical Review B, 2004, College Park: American Physical Society
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1103/PhysRevB.69.205112 |
  • ARK: ark:/67531/metadc78328
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Physical Review B
Volume: 69
Issue: 20
Pages: 6
Peer Reviewed: Yes