层状Cu $_{0.15}$ Fe $_{0.85}$ PS $_3$半导体的反铁磁相变：实验和DFT模型
The antiferromagnetic phase transition in the layered Cu$_{0.15}$Fe$_{0.85}$PS$_3$ semiconductor: experiment and DFT modelling
摘要：
通过穆斯堡尔谱学和磁化率的温度和磁场依赖性的测量，在层状Cu $_{0.15}$ Fe $_{0.85}$ PS $_3$晶体中的顺磁-反铁磁相变的实验研究。在低温区磁化强度与磁场的关系的特殊行为证明了所研究合金的弱铁磁性。在电子密度泛函理论的框架下，通过电子和自旋子系统的从头算模拟，分析了Cu替代原子附近的低温自旋有序特性以及原子间相互作用的变化.计算得到的Fe离子的电场梯度张量和非对称性参数的分量与穆斯堡尔谱值接近。Mulliken布居表明，对铁磁自旋密度的主要贡献来自$3d$ -铜和$3p$ -硫轨道。估算的晶胞总磁矩（8.543 emu/mol）与实验测量值$\sim9$ ~emu/mol基本一致。
英文摘要：
The experimental studies of the paramagnetic-antiferromagnetic phase transition through Mössbauer spectroscopy and measurements of temperature and field dependencies of magnetic susceptibility in the layered Cu$_{0.15}$Fe$_{0.85}$PS$_3$ crystal are presented. The peculiar behavior of the magnetization - field dependence at low-temperature region gives evidence of a weak ferromagnetism in the studied alloy. By the ab initio simulation of electronic and spin subsystems, in the framework of electron density functional theory, the peculiarities of spin ordering at low temperature as well as changes in interatomic interactions in the vicinity of the Cu substitutional atoms are analyzed. The calculated components of the electric field gradient tensor and asymmetry parameter for Fe ions are close to the ones found from Mössbauer spectra values. The Mulliken populations show that the main contribution to the ferromagnetic spin density is originated from $3d$-copper and $3p$-sulfur orbitals. The estimated total magnetic moment of the unit cell (8.543~emu/mol) is in reasonable agreement with the measured experimental value of $\sim9$~emu/mol.
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