Cluster models for point defect structure in La2CuO4+δ

Yue Wu; D. E. Ellis; T. O. Mason

doi:10.1557/proc-341-201

Cluster models for point defect structure in La₂CuO_4+δ

Yue Wu^*, D. E. Ellis, T. O. Mason

^*Corresponding author for this work

Research output: Contribution to journal › Conference article › peer-review

Abstract

We report theoretical studies on oxygen excess defect structure of lanthanum cuprate, La₂CuO_4+δ, using the Local Density formalism. The self-consistent Discrete Variational method has been used to find energy levels, densities of states, charge transfer, wavefunctions and potentials for a fragment consisting of N atoms embedded in the infinite crystal. Various possible interstitial oxygen positions and relative stability have been studied, including the structure suggested by Chaillout, et al. on the basis of neutron diffraction. Calculated electronic structures have been used to predict defect-related spectroscopic consequences.

Original language	English (US)
Pages (from-to)	201-207
Number of pages	7
Journal	Materials Research Society Symposium - Proceedings
Volume	341
DOIs	https://doi.org/10.1557/proc-341-201
State	Published - 1994
Event	Proceedings of the 1994 MRS Spring Meeting - San Francisco, CA, USA Duration: Apr 5 1994 → Apr 7 1994

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Access to Document

10.1557/proc-341-201

Cite this

@article{b2d59eeda2fe430292ec99e2d7d6654f,

title = "Cluster models for point defect structure in La2CuO4+δ",

abstract = "We report theoretical studies on oxygen excess defect structure of lanthanum cuprate, La2CuO4+δ, using the Local Density formalism. The self-consistent Discrete Variational method has been used to find energy levels, densities of states, charge transfer, wavefunctions and potentials for a fragment consisting of N atoms embedded in the infinite crystal. Various possible interstitial oxygen positions and relative stability have been studied, including the structure suggested by Chaillout, et al. on the basis of neutron diffraction. Calculated electronic structures have been used to predict defect-related spectroscopic consequences.",

author = "Yue Wu and Ellis, {D. E.} and Mason, {T. O.}",

year = "1994",

doi = "10.1557/proc-341-201",

language = "English (US)",

volume = "341",

pages = "201--207",

journal = "Materials Research Society Symposium - Proceedings",

issn = "0272-9172",

publisher = "Materials Research Society",

note = "Proceedings of the 1994 MRS Spring Meeting ; Conference date: 05-04-1994 Through 07-04-1994",

}

TY - JOUR

T1 - Cluster models for point defect structure in La2CuO4+δ

AU - Wu, Yue

AU - Ellis, D. E.

AU - Mason, T. O.

PY - 1994

Y1 - 1994

N2 - We report theoretical studies on oxygen excess defect structure of lanthanum cuprate, La2CuO4+δ, using the Local Density formalism. The self-consistent Discrete Variational method has been used to find energy levels, densities of states, charge transfer, wavefunctions and potentials for a fragment consisting of N atoms embedded in the infinite crystal. Various possible interstitial oxygen positions and relative stability have been studied, including the structure suggested by Chaillout, et al. on the basis of neutron diffraction. Calculated electronic structures have been used to predict defect-related spectroscopic consequences.

AB - We report theoretical studies on oxygen excess defect structure of lanthanum cuprate, La2CuO4+δ, using the Local Density formalism. The self-consistent Discrete Variational method has been used to find energy levels, densities of states, charge transfer, wavefunctions and potentials for a fragment consisting of N atoms embedded in the infinite crystal. Various possible interstitial oxygen positions and relative stability have been studied, including the structure suggested by Chaillout, et al. on the basis of neutron diffraction. Calculated electronic structures have been used to predict defect-related spectroscopic consequences.

UR - http://www.scopus.com/inward/record.url?scp=0028571579&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0028571579&partnerID=8YFLogxK

U2 - 10.1557/proc-341-201

DO - 10.1557/proc-341-201

M3 - Conference article

AN - SCOPUS:0028571579

SN - 0272-9172

VL - 341

SP - 201

EP - 207

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

T2 - Proceedings of the 1994 MRS Spring Meeting

Y2 - 5 April 1994 through 7 April 1994

ER -

Cluster models for point defect structure in La₂CuO_4+δ

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this