FLAPW方法中的HSE混合泛函及其在GdN中的应用
The HSE hybrid functional within the FLAPW method and its application to GdN
摘要：
我们提出了一个实施的Heyd-Scuseria-Ernzerhof（HSE）混合功能内的全电位线性增强平面波（FLAPW）方法。与HSE泛函相关的是屏蔽的电子-电子相互作用，我们将其分为裸库仑相互作用和剩余的实空间中缓慢变化的函数。这两个术语引起的交换势，其总和为HSE的筛选的非局部交换势。我们评估前者的帮助下，一个辅助的基础上，定义在这样一种方式，裸库仑矩阵变得稀疏。后者在倒易空间中计算，利用其在倒易空间中的快速收敛行为。该方法具有一般性，可应用于一类屏蔽杂交泛函。我们获得了极好的协议的带隙和晶格常数的原型半导体和绝缘体的电子结构计算使用平面波或高斯基组。我们应用HSE混合泛函来研究岩盐GdN的基态性质，这在文献中有争议。我们的研究结果表明，有一个半金属绝缘体转变发生在理论优化的晶格常数在0 K和实验晶格常数在室温下。总的来说，我们达到了良好的协议与实验数据的带跃迁，磁矩，居里温度。
英文摘要：
We present an implementation of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. Pivotal to the HSE functional is the screened electron-electron interaction, which we separate into the bare Coulomb interaction and the remainder, a slowly varying function in real space. Both terms give rise to exchange potentials, which sum up to the screened nonlocal exchange potential of HSE. We evaluate the former with the help of an auxiliary basis, defined in such a way that the bare Coulomb matrix becomes sparse. The latter is computed in reciprocal space, exploiting its fast convergence behavior in reciprocal space. This approach is general and can be applied to a whole class of screened hybrid functionals. We obtain excellent agreement of band gaps and lattice constants for prototypical semiconductors and insulators with electronic-structure calculations using plane-wave or Gaussian basis sets. We apply the HSE hybrid functional to examine the ground-state properties of rocksalt GdN, which have been controversially discussed in literature. Our results indicate that there is a half-metal to insulator transition occurring between the theoretically optimized lattice constant at 0 K and the experimental lattice constant at room temperature. Overall, we attain good agreement with experimental data for band transitions, magnetic moments, and the Curie temperature.
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