Comparison of the Electronic Structures of La2CuO4, Sr2CuO2Cl2, and Sr2CuO2F2期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Comparison of the Electronic Structures of La₂CuO₄, Sr₂CuO₂Cl₂, and Sr₂CuO₂F₂

Authors:	C Bersier E P Stoll P F Meier and T A Claxton

Affiliation:	(1) Physik-Institut, Universität Zürich-Irchel, Winterthurerstr. 190, CH-8057 Zürich, Switzerland;(2) Department of Chemistry, University of York, York, YO10 5DD, United Kingdom

Abstract:	First-principles cluster calculations are reported of the local electronic structure of the three compounds: La₂CuO₄, Sr₂CuO₂Cl₂, and Sr₂CuO₂F₂. The copper ${\text{3d}}_{x^2 - y^2 }$ and the planar oxygen 2p atomic orbitals exhibit a similar degree of covalency. The out-of-plane orbitals, however, are quite different with the ${\text{3}}d_{3z^2 - r^2 }$ atomic orbital lowered significantly in energy for chlorine and fluorine apical positions.

Keywords:	density functional theory 71 15 Mb Numerical simulation 78 20 Bh impurity concentration 61 72 Ss Computer simulation 61 20 Ja superconductivity 74 25 Jb
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