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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U2 - 10.1016/0022-3697(91)90133-K
DO - 10.1016/0022-3697(91)90133-K
M3 - Article
AN - SCOPUS:0026391811
VL - 52
SP - 1503
EP - 1512
JO - Journal of Physics and Chemistry of Solids
JF - Journal of Physics and Chemistry of Solids
SN - 0022-3697
IS - 11-12
ER -