Structural analysis of CuGeO3: Relation between nuclear structure and magnetic interaction.
Structural analysis of CuGeO3: Relation between nuclear structure and magnetic interaction.
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CuGeO3 的结构分析：核结构与磁相互作用之间的关系。
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发表时间：
1996
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通讯作者：
Revcolevschi
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作者：
Braden;Wilkendorf;Lorenzana;Aïn;Mcintyre;Behruzi;Heger;Dhalenne;Revcolevschi
通过 X 射线和中子单晶衍射分析了 ${\mathrm{CuGeO}}_{3}$ 的结构随温度的变化。高温 Pbmm 相中的原子位置具有明显的温度依赖性。观察到的从 295 K 冷却到 20 K 的变形方案可以通过 Cu[O(2)${]}_{2}$ 带绕 c 轴旋转来表征。它与自旋-Peierls相变以下的畸变有关，并对磁相互作用参数J有影响。对于自旋-Peierls相中的畸变结构，基于大量的超结构反射，我们定性地证实了所提出的模型（空间群Bbcm），氧位移方向略有不同。 J 的计算表明，其在自旋 Peierls 相中的分裂主要是由 Cu-O-Cu 键角的调制决定的。 \textcopyright{} 1996 美国物理学会。
The structure of ${\mathrm{CuGeO}}_{3}$ has been analyzed by means of x-ray and neutron single-crystal diffraction as a function of temperature. There is a pronounced temperature dependency of the atomic positions in the high-temperature Pbmm phase. The observed deformation scheme on cooling from 295 to 20 K may be characterized by a rotation of the Cu[O(2)${]}_{2}$ ribbons around the c axis. It is related to the distortion below the spin-Peierls transition, and has an impact on the magnetic interaction parameter J. For the distorted structure in the spin-Peierls phase, based on a large set of superstructure reflections, we qualitatively confirm the proposed model (space group Bbcm) with a slightly different direction of the oxygen displacements. A computation of J reveals that its splitting in the spin-Peierls phase is dominated by the modulation of the Cu-O-Cu bond angle. \textcopyright{} 1996 The American Physical Society.