论文标题
$θφ$有效的磁性上层建筑优化
Efficient magnetic superstructure optimization with $ΘΦ$
论文作者
论文摘要
在标准\ emph {ab-initio}方法中，模拟不相称的自旋密度波（ISDW）状态并不是一个简单的任务。此外，在新的材料发现的背景下，需要快速可靠的工具，能够扫描和优化总能量作为螺距向量的函数，从而可以自动化搜索新材料。在本文中，我们展示了如何在最近发布的$θφ$程序中有效地获得ISDW。我们在单轨道哈伯德模型和$γ$ -FE的示例上进行了说明，其中ISDW在平均场近似中以及使用扭曲的边界条件中出现。我们显示了$θφ$与先前发表的$θφ$的出色协议，并讨论了可能的扩展。最后，我们将先前给定的自旋量化轴旋转的框架推广到最依赖自旋的跳跃矩阵元素的情况。
Simulating the incommensurate spin density waves (ISDW) states is not a simple task within the standard \emph{ab-initio} methods. Moreover, in the context of new material discovery, there is a need for fast and reliable tool capable to scan and optimize the total energy as a function of the pitch vector, thus allowing to automatize the search for new materials. In this paper we show how the ISDW can be efficiently obtained within the recently released $ΘΦ$ program. We illustrate this on an example of the single orbital Hubbard model and of $γ$-Fe, where the ISDW emerge within the mean-field approximation and by using the twisted boundary conditions. We show the excellent agreement of the $ΘΦ$ with the previously published ones and discuss possible extensions. Finally, we generalize the previously given framework for spin quantization axis rotation to the most general case of spin-dependent hopping matrix elements.
