Magnetic structure of Li2CuO2: From ab initio calculations to macroscopic simulations
Magnetic structure of Li2CuO2: From ab initio calculations to macroscopic simulations
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Li2CuO2 的磁性结构：从从头计算到宏观模拟
DOI：
10.1103/physrevb.66.014448
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发表时间：
2002
影响因子：
3.7
通讯作者：
A. Labarta
中科院分区：
文献类型：
--
作者：
C. Graaf;I. P. R. Moreira;F. Illas;Ò. Iglesias;A. Labarta
用高度关联的从头算电子结构计算方法研究了边共享铜酸盐化合物{{mathm{Li}}{2}{\mathm{CuO}}{2}}的磁性结构。计算得到第一邻和第二邻的链内磁相互作用分别为142K和-22K。这两个参数之间的比率比以前文献中所建议的要小。链间相互作用本质上是反铁磁性的，只有几个K的量级。用从头算参数定义自旋模型哈密顿量的蒙特卡罗模拟得到了与实验一致的N‘eel温度，自旋布居分析将铜和氧离子上的磁矩定位在实验得到的完全局域图像和基于局域密度计算的更非局域图像之间。
The magnetic structure of the edge-sharing cuprate compound ${\mathrm{Li}}_{2}{\mathrm{CuO}}_{2}$ has been investigated with highly correlated ab initio electronic structure calculations. The first- and second-neighbor in-chain magnetic interactions are calculated to be 142 and -22 K, respectively. The ratio between the two parameters is smaller than suggested previously in the literature. The interchain interactions are antiferromagnetic in nature and of the order of a few K only. Monte Carlo simulations using the ab initio parameters to define the spin model Hamiltonian result in a N\'eel temperature in good agreement with experiment. Spin population analysis situates the magnetic moment on the copper and oxygen ions between the completely localized picture derived from experiment and the more delocalized picture based on local-density calculations.