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Ab initio evidence for the formation of impurity d_(3z^2-r^2) holes in doped La_(2-x)Sr_xCuO_4

Perry, Jason K. and Tahir-Kheli, Jamil and Goddard, William A., III (2002) Ab initio evidence for the formation of impurity d_(3z^2-r^2) holes in doped La_(2-x)Sr_xCuO_4. Physical Review B, 65 (14). Art. No. 144501. ISSN 0163-1829. doi:10.1103/PhysRevB.65.144501. https://resolver.caltech.edu/CaltechAUTHORS:PERprb02

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Abstract

Using the spin unrestricted Becke-3-Lee-Yang-Parr density functional, we computed the electronic structure of explicitly doped La2-xSrxCuO4 (x=0.125, 0.25, and 0.5). At each doping level, an impurity hole band is formed within the undoped insulating gap. This band is well localized to CuO6 octahedra adjacent to the Sr impurities. The nature of the impurity hole is A1g in symmetry, formed primarily from the z2 orbital on the Cu and pz orbitals on the apical O’s. There is a strong triplet coupling of this hole with the intrinsic B1g Cu x2-y2/O1 pσ hole on the same site. Optimization of the c coordinate of the apical O’s in the doped CuO6 octahedron leads to an asymmetric anti-Jahn-Teller distortion of the O_2 atoms toward the central Cu. In particular, the O_2 atom between the Cu and Sr is displaced 0.26 Å while the O_2 atom between the Cu and La is displaced 0.10 Å. Contrary to expectations, investigation of a 0.1 Å enhanced Jahn-Teller distortion of this octahedron does not force formation of an x^2 - y^2 hole, but instead leads to migration of the z^2 hole to the four other CuO_6 octahedra surrounding the Sr impurity. This latter observation offers a simple explanation for the bifurcation of the Sr-O_2 distance revealed in x-ray absorption fine structure data.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1103/PhysRevB.65.144501DOIArticle
https://arxiv.org/abs/cond-mat/0111231arXivDiscussion Paper
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Alternate Title:Ab initio evidence for the formation of impurity d3z2-r2 holes in doped La2-xSrxCuO4
Additional Information:© 2002 The American Physical Society. Received 14 November 2001; published 8 March 2002. We wish to acknowledge helpful discussions with Dr. Daniel Haskel and Dr. Peter Schultz. This work was partially supported by the Materials and Process Simulation Center (MSC) at Caltech which is supported by grants from DOE-ASCI, ARO/DURIP, ARO/MURI, 3M, Beckman Institute, Seiko-Epson, Dow, Avery-Dennison, Kellogg, and Asahi Chemical.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
3MUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Seiko-EpsoUNSPECIFIED
Dow Chemical CompanyUNSPECIFIED
Avery-DennisonUNSPECIFIED
KelloggUNSPECIFIED
Asahi ChemicalUNSPECIFIED
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0504
Issue or Number:14
Classification Code:PACS: 74.25.Jb, 71.15.Mb
DOI:10.1103/PhysRevB.65.144501
Record Number:CaltechAUTHORS:PERprb02
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:PERprb02
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8451
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:14 Aug 2007
Last Modified:08 Nov 2021 20:50

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