Molecular-dynamics-simulation study of the two-dimensional lattice structure of the Cu-1 plane in YBa{sub 2}Cu{sub 3}O{sub 6+x}
- Department of Physics, Southern University, Baton Rouge, Louisiana 70813 (United States)
A molecular-dynamics (MD) simulation was used to study the two-dimensional (2D) structure of a YBa{sub 2}Cu{sub 3}O{sub 6+x} cuprate plane, which forms a square lattice in the insulating state. The simulation was performed on an arbitrary Cu-1 plane in a cell, taking into account interactions with atoms located on nearest-neighbor planes. A layered 2D screened-Coulomb potential developed by Fan and Malozovsky [Phys. Rev. B {bold 49}, 4334 (1994) and J. Phys. Chem. Solids {bold 11}, 1677 (1996)] is found to be sufficient to produce the square lattice structure. This pair potential is derived microscopically, accounting for the exchange correlation effects in a layered lattice with an isotropic 2D electron spectrum; the MD results support the validity of the potential. {copyright} {ital 1997} {ital The American Physical Society}
- OSTI ID:
- 544902
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 56, Issue 17; Other Information: PBD: Nov 1997
- Country of Publication:
- United States
- Language:
- English
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