论文标题
Ni的磁性综合曲线超出了一个粒子图片：动态均值理论的数值精确和扰动求解器
Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
论文作者
论文摘要
我们使用在动态平均场理论（DMFT）中处理的电子相关性补充的密度函数理论计算了Ni的磁综合谱（MCP）。我们介绍了理论和实验MCP之间的比较。使用KKR方法与具有扰动的自旋偏振T-MATRIX波动近似DMFT求解器以及具有数值确切的连续量子量子量Monte Monte Carlo DMFT求解器的全部电势线性增强式方法计算理论MCP。我们表明，总磁矩随着原子内库仑的排斥$ U $降低，这也反映在相应的MCP中。实验测量中获得的总磁矩可以通过$ U $的中间值来复制。光谱函数表明，少数x $ _2 $ fermi表面口袋收缩，相对于密度功能理论计算变得更浅。
We calculated the magnetic Compton profiles (MCPs) of Ni using density functional theory supplemented by electronic correlations treated within dynamical mean-field theory (DMFT). We present comparisons between the theoretical and experimental MCPs. The theoretical MCPs were calculated using the KKR method with the perturbative spin-polarized T-matrix fluctuation exchange approximation DMFT solver, as well as with the full potential linear augmented planewave method with the numerically exact continuous-time quantum Monte Carlo DMFT solver. We show that the total magnetic moment decreases with the intra-atomic Coulomb repulsion $U$, which is also reflected in the corresponding MCPs. The total magnetic moment obtained in experimental measurements can be reproduced by intermediate values of $U$. The spectral function reveals that the minority X$_2$ Fermi surface pocket shrinks and gets shallower with respect to the density functional theory calculations.
