Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron
Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron
复制标题
DOI：
10.1103/physrevb.85.125104
复制
发表时间：
2012-03-05
影响因子：
3.7
通讯作者：
Neugebauer, J.
中科院分区：
文献类型：
--
作者：
Koermann, F.;Dick, A.;Neugebauer, J.
提出了一种基于密度泛函理论（DFT）计算有限温度下磁性材料有效力的方法。该方法是基于一个粗粒化过程中的磁配置空间。作为应用，我们计算了顺磁性体心立方和面心立方铁的声子谱，结果与实验数据吻合较好。
A density-functional theory (DFT) based scheme to calculate effective forces for magnetic materials at finite temperatures is proposed. The approach is based on a coarse graining procedure in the magnetic configuration space. As application we calculate phonon spectra of paramagnetic bcc and fcc iron and show good agreement with experimental data.