论文标题
晶格动力学对磁晶对磁性能量的影响：应用于MNBI
Lattice dynamics effects on the magnetocrystalline anisotropy energy: application to MnBi
论文作者
论文摘要
我们使用基于超级伪能力和密度功能扰动理论的第一原理完全相对论方案，我们研究了铁磁性二进制化合物MNBI的磁化环晶型偶然自由能。我们发现，由于磁化强度的不同方向（平面内和垂直于平面）引起的声子分散剂的差异在高温和低温相的振动自由能之间存在差异。对磁晶各向异性能量（MAE）常数（$ k_u $）的这种振动贡献是不可忽略的。当通过PBESOL交换和相关功能计算对MAE的能量贡献时，添加声子的贡献允许获得$ t = 0 $ k $ k_u $和与实验合理协议中的自旋纠纷过渡温度。
Using a first-principles fully relativistic scheme based on ultrasoft pseudopotentials and density functional perturbation theory, we study the magnetocrystalline anisotropy free energy of the ferromagnetic binary compound MnBi. We find that differences in the phonon dispersions due to the different orientations of the magnetization (in-plane and perpendicular to the plane) give a difference between the vibrational free energies of the high-temperature and low-temperature phases. This vibrational contribution to the magnetocrystalline anisotropy energy (MAE) constant, $K_u$, is non-negligible. When the energy contribution to the MAE is calculated by the PBEsol exchange and correlation functional, the addition of the phonon contribution allows to get a $T = 0$ K $K_u$ and a spin-reorientation transition temperature in reasonable agreement with experiments.
