期刊
EUROPEAN PHYSICAL JOURNAL B
卷 21, 期 3, 页码 375-381出版社
SPRINGER-VERLAG
DOI: 10.1007/s100510170181
关键词
-
Accurate ab initio calculations on embedded Cu4O12 square clusters, fragments of the La2CuO4 lattice, confirm a value of the nearest neighbor antiferromagnetic coupling (J = 124 meV) previously obtained from ab initio calculations on bicentric clusters and in good agreement with experiment. These calculations predict non negligible antiferromagnetic second-neighbor interaction (J ' = 6.5 meV) and four spin cyclic exchange (K = 14 meV), which may affect the thermodynamic and spectroscopic properties of these materials. The dependence of the magnetic coupling on local lattice distortions has also been investigated. Among them the best candidate to induce a spin-phonon effect seems to be the movement of the Cu atoms, changing the Cu-Cu distance, for which the variation of the nearest neighbor magnetic coupling with the Cu-O distance is DeltaJ/Delta dc(u-O) similar to 1700 cm(-1) Angstrom (-1).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据