论文标题
Ni $ _2 $ MNGA的广义梯度近似超过广义梯度近似
Electronic structure beyond the generalized gradient approximation for Ni$_2$MnGa
论文作者
论文摘要
使用密度功能理论研究了非调制的马氏体阶段，阿氏体费米表面和用于铁磁Ni $ _2 $ MNGA的声子分散关系的稳定性。从最简单的局部旋转密度近似开始（LSDA）开始考虑交换相关效应，然后在广义梯度近似（GGA）内添加校正，最后包括在强大的约束和适当的态度（SCAN）中添加校正。我们讨论了一个简单的程序，以减少通过参数减少自我交互校正来减少扫描中嵌套向量的高估和低估。
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with various degrees of precision, starting from the simplest local spin density approximation (LSDA), then adding corrections within the generalized gradient approximation (GGA) and finally, including the meta-GGA corrections within the strongly constrained and appropriately normed (SCAN). We discuss a simple procedure to reduce a possible overestimation of magnetization and underestimation of nesting vector in SCAN by parametrically decreasing self-interaction corrections.
