Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

Midinfrared spectrum of undoped cuprates: d-d transitions studied by ab initio methods

Midinfrared spectrum of undoped cuprates: d-d transitions studied by ab initio methods We present results of ab initio calculations for d-d transitions, which arise in the midinfrared spectrum of undoped cuprate compounds. It has been suggested that these transitions arise at energies as low as 0.4 eV in La 2 CuO 4 and Sr 2 CuO 2 Cl 2 . We study the differences in d-d transition energies in a series of cuprates that contains compounds in which the Cu ions are sixfold, fivefold, or fourfold coordinated. Furthermore, we analyze the dependence of the 3 d x 2 - y 2 → 3 d z 2 excitation energy on the ratio of the in-plane and apex copper—ligand distances in the model system CuO. Our cluster calculations do not support the assignment of the 0.4–1-eV band to phonon and magnon sidebands of a d-d transition. On the other hand, we confirm the interpretation of the peak around 1.7 eV observed in CuGeO 3 as arising from d-d transitions. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Midinfrared spectrum of undoped cuprates: d-d transitions studied by ab initio methods

Physical Review B , Volume 62 (1) – Jul 1, 2000
8 pages

Loading next page...
 
/lp/american-physical-society-aps/midinfrared-spectrum-of-undoped-cuprates-d-d-transitions-studied-by-ab-8OKH0NxyRw

References

References for this paper are not available at this time. We will be adding them shortly, thank you for your patience.

Publisher
American Physical Society (APS)
Copyright
Copyright © 2000 The American Physical Society
ISSN
1095-3795
DOI
10.1103/PhysRevB.62.702
Publisher site
See Article on Publisher Site

Abstract

We present results of ab initio calculations for d-d transitions, which arise in the midinfrared spectrum of undoped cuprate compounds. It has been suggested that these transitions arise at energies as low as 0.4 eV in La 2 CuO 4 and Sr 2 CuO 2 Cl 2 . We study the differences in d-d transition energies in a series of cuprates that contains compounds in which the Cu ions are sixfold, fivefold, or fourfold coordinated. Furthermore, we analyze the dependence of the 3 d x 2 - y 2 → 3 d z 2 excitation energy on the ratio of the in-plane and apex copper—ligand distances in the model system CuO. Our cluster calculations do not support the assignment of the 0.4–1-eV band to phonon and magnon sidebands of a d-d transition. On the other hand, we confirm the interpretation of the peak around 1.7 eV observed in CuGeO 3 as arising from d-d transitions.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Jul 1, 2000

There are no references for this article.