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首页> 外文期刊>Results in Physics >Structural, electronic and magnetic properties of LaCr 2Si 2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation
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Structural, electronic and magnetic properties of LaCr 2Si 2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation

机译:LaCr 2 Si 2 C的结构,电子和磁性能C:从头算计算,均值场近似和蒙特卡洛模拟

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摘要

The magnetic behavior of LaCr2Si2C compound is investigated in this work, using first principle methods, Monte Carlo simulation (MCS) and mean field approximation (MFA). The structural, electronic and magnetic properties are described using ab initio method in the framework of the Generalized Gradient Approximation (GGA), and the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K packages. We have also computed the coupling terms between magnetic atoms which are used in Hamiltonian model. A theoretical study realized by mean field approximation and Monte Carlo Simulation within the Ising model is used to more understand the magnetic properties of this compound. Thereby, our results showed a ferromagnetic ordering of the Cr magnetic moments below the Curie temperature of 30?K (Tc?
机译:使用第一原理方法,蒙特卡罗模拟(MCS)和平均场近似(MFA),研究了LaCr2Si2C化合物的磁行为。在广义梯度近似(GGA)和WIEN2K软件包中实现的全势线性增强平面波(FP-LAPW)框架中,使用从头算方法描述了结构,电子和磁性能。我们还计算了哈密顿模型中使用的磁性原子之间的耦合项。在Ising模型中通过平均场逼近和Monte Carlo模拟实现的理论研究用于进一步了解该化合物的磁性。因此,我们的结果表明,在LaCr2Si2C中居里温度低于30?K(Tc?<?30?K)时,Cr磁矩的铁磁排序。其他参数也计算为:磁化强度,能量,比热和磁化率。这种材料显示出超导电性的小信号;未来的研究可能会集中于增强该系统的传输和磁性能。

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