论文标题
一种战略性的高吞吐量搜索，用于识别稳定的基于Li的Heal Heusler合金用于Spintronics应用
A strategic high throughput search for identifying stable Li based half Heusler alloys for spintronics applications
论文作者
论文摘要
在这项工作中，对基于碱金属的半助母素合金进行高吞吐量DFT计算。 liy $ _p $ y $^\ prime_ {1-p} $ s（y，y $^\ prime $ = v，cr，mn，mn，fe，co，ni和$ \ mathit {p} $ = 0，0.25，0.5，0.5，0.75，1.75，1）。从243个结构复制品开始，系统的过滤器旨在通过考虑由离子的磁比对而产生的贡献，从而选择能量和振动上有利的组合物。因此，确定了26个动态稳定的磁成分，其中10个是铁磁（FM），4个抗铁磁（AFM）和12个铁磁（FIM）。发现4 FM和8个FIM显示出100 $ \％$旋转极化。此外，发现四方失真存在于4 FM，3 FIM和4个AFM组成中，这表明易于轴磁晶的各向异性的可能性。铁磁寿命$ _ {0.5} $ Mn $ _ {0.5} $ s和抗铁磁寿命被发现具有最突出的易于轴的磁晶型各向异性。
In this work, high throughput DFT calculations are performed on the alkali metal-based half Heusler alloys; LiY$_p$Y$^\prime_{1-p}$S (Y, Y$^\prime$ = V, Cr, Mn, Fe, Co, Ni and $\mathit{p}$ = 0, 0.25, 0.5, 0.75, 1). Starting with 243 structural replica, systematic filters are designed to select the energetically and vibrationally favorable compositions by considering the contributions stemming from the magnetic alignments of the ions. Thereby, 26 dynamically stable magnetic compositions are identified, of which 10 are found to be ferromagnetic (FM), 4 antiferromagnetic (AFM) and 12 ferrimagnetic (FiM). 4 FM and 8 FiM ones are found to show 100 $\%$ spin polarization. Further, tetragonal distortion is found to be present in 4 FM, 3 FiM and 4 AFM compositions, which indicates the possibility of easy-axis magnetocrystalline anisotropy. The ferromagnetic LiFe$_{0.5}$Mn$_{0.5}$S and antiferromagnetic LiFeS are found to have the most prominent easy-axis magnetocrystalline anisotropy.
