DEVIATIONS FROM PLANARITY OF COPPER-OXYGEN SHEETS IN CA0.85SR0.15CUO2

被引：29

作者：

BILLINGE, SJL

DAVIES, PK

EGAMI, T

CATLOW, CRA

机构：

[1] UNIV PENN, RES STRUCT MATTER LAB, PHILADELPHIA, PA 19104 USA

[2] UCL ROYAL INST GREAT BRITAIN, DAVEY FARADAY RES LABS, LONDON W1X 4BS, ENGLAND

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.43.10340

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Deviations from perfect planarity of the copper-oxygen sheets in Ca0.85Sr0.15CuO2 have been observed using pair-distribution-function analysis of pulsed-neutron-powder-diffraction data. These deviations take the form of displacements of oxygen atoms parallel to the z axis by 0.09 +/- 0.02 angstrom at 10 K and 0.12 +/- 0.04 angstrom at room temperature. The effect occurs on every oxygen site and may be correlated in sign from site to site, giving rise to short-range order. The average crystal structure, refined using Rietveld analysis, does not show this distortion, which must, therefore, extend only over short range. A lattice-energy minimization calculationon the idealized compound CaCuO2, using pair potentials, indicates that such a distortion lowers the calculated lattice energy. A mechanism is proposed by which the strontium atoms break up the periodicity of the displacements and stabilize the structure.

引用

页码：10340 / 10352

页数：13

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