Theoretical two-particle momentum density in YBa2Cu3O7-δ

S. Massidda; Jaejun Yu; A. J. Freeman; L. Hoffmann; P. Genoud; A. A. Manuel

doi:10.1016/0022-3697(91)90133-K

Theoretical two-particle momentum density in YBa₂Cu₃O_7-δ

S. Massidda, Jaejun Yu, A. J. Freeman, L. Hoffmann, P. Genoud, A. A. Manuel

Northwestern University

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

Abstract

We present calculations of the electron-positron momentum density for YBa₂Cu₃O_7-δ for δ = 0 and 1 respectively and for an ordered YBa₂Cu₃O₇/YBa₂Cu₃O₆ (100) superlattice, based on first-prindples electronic structure calculations performed within the local density approximation (LDA) using the full potential linearized augmented plane wave (FLAPW) method. Our present results account for the trends observed in the experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) of the metallic and insulating compounds, as measured in Geneva. The Lock, Crisp, and West folding is applied in order to emphasize Fermi surface structures. While for δ = 0 the chain related breaks are large, they are predicted to be smaller by a factor of two for δ = 0.5, and to be hardly visible in experiments.

Original language	English
Pages (from-to)	1503-1512
Number of pages	10
Journal	Journal of Physics and Chemistry of Solids
Volume	52
Issue number	11-12
DOIs	https://doi.org/10.1016/0022-3697(91)90133-K
Publication status	Published - 1991

Keywords

Fermi surfaces
electronic structure
positron annihilation

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

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@article{10ddf31c946f4e21ba5c0f105a7953dd,

title = "Theoretical two-particle momentum density in YBa2Cu3O7-δ",

abstract = "We present calculations of the electron-positron momentum density for YBa2Cu3O7-δ for δ = 0 and 1 respectively and for an ordered YBa2Cu3O7/YBa2Cu3O6 (100) superlattice, based on first-prindples electronic structure calculations performed within the local density approximation (LDA) using the full potential linearized augmented plane wave (FLAPW) method. Our present results account for the trends observed in the experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) of the metallic and insulating compounds, as measured in Geneva. The Lock, Crisp, and West folding is applied in order to emphasize Fermi surface structures. While for δ = 0 the chain related breaks are large, they are predicted to be smaller by a factor of two for δ = 0.5, and to be hardly visible in experiments.",

keywords = "Fermi surfaces, electronic structure, positron annihilation",

author = "S. Massidda and Jaejun Yu and Freeman, {A. J.} and L. Hoffmann and P. Genoud and Manuel, {A. A.}",

note = "Funding Information: We thank D. D. Koelling, N. Hamada, and R. Podloucky for collaboration on the work reported here, and M. Peter, T. Jarlborg, and B. Barbiellini for stimulating discussions. Work in Lausanne supported by the Swiss National Foundation under Grant No 26-5446.8{\textquoteright}7.W ork at Northwestern supported by the National Science Foundation (through the Northwestern University Materials Research Center, Grant No. DMR88-21571) and by a grant of computer time at the National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign and at the NASA Ames Supercomputing Center.",

year = "1991",

doi = "10.1016/0022-3697(91)90133-K",

language = "English",

volume = "52",

pages = "1503--1512",

journal = "Journal of Physics and Chemistry of Solids",

issn = "0022-3697",

publisher = "Elsevier Limited",

number = "11-12",

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TY - JOUR

T1 - Theoretical two-particle momentum density in YBa2Cu3O7-δ

AU - Massidda, S.

AU - Yu, Jaejun

AU - Freeman, A. J.

AU - Hoffmann, L.

AU - Genoud, P.

AU - Manuel, A. A.

N1 - Funding Information: We thank D. D. Koelling, N. Hamada, and R. Podloucky for collaboration on the work reported here, and M. Peter, T. Jarlborg, and B. Barbiellini for stimulating discussions. Work in Lausanne supported by the Swiss National Foundation under Grant No 26-5446.8’7.W ork at Northwestern supported by the National Science Foundation (through the Northwestern University Materials Research Center, Grant No. DMR88-21571) and by a grant of computer time at the National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign and at the NASA Ames Supercomputing Center.

PY - 1991

Y1 - 1991

N2 - We present calculations of the electron-positron momentum density for YBa2Cu3O7-δ for δ = 0 and 1 respectively and for an ordered YBa2Cu3O7/YBa2Cu3O6 (100) superlattice, based on first-prindples electronic structure calculations performed within the local density approximation (LDA) using the full potential linearized augmented plane wave (FLAPW) method. Our present results account for the trends observed in the experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) of the metallic and insulating compounds, as measured in Geneva. The Lock, Crisp, and West folding is applied in order to emphasize Fermi surface structures. While for δ = 0 the chain related breaks are large, they are predicted to be smaller by a factor of two for δ = 0.5, and to be hardly visible in experiments.

AB - We present calculations of the electron-positron momentum density for YBa2Cu3O7-δ for δ = 0 and 1 respectively and for an ordered YBa2Cu3O7/YBa2Cu3O6 (100) superlattice, based on first-prindples electronic structure calculations performed within the local density approximation (LDA) using the full potential linearized augmented plane wave (FLAPW) method. Our present results account for the trends observed in the experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) of the metallic and insulating compounds, as measured in Geneva. The Lock, Crisp, and West folding is applied in order to emphasize Fermi surface structures. While for δ = 0 the chain related breaks are large, they are predicted to be smaller by a factor of two for δ = 0.5, and to be hardly visible in experiments.

KW - Fermi surfaces

KW - electronic structure

KW - positron annihilation

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