论文标题
与堆积的kagome晶格的半静脉曲箱的高通量筛选
High-throughput screening of Half-antiperovskites with a stacked kagome lattice
论文作者
论文摘要
Half-Antiperovskites（HAP）是一类材料，由堆叠的kagome晶格组成，因此是外来磁性和电子状态。我们根据密度功能理论（DFT）和原子旋转动力学（ASD）模拟进行高通量计算，以预测稳定的磁性haps m $ _3 $ _3 $ x $ _2 $ _2 $ _2 $ z $ _2 $（M = Cr，M = CR，MN，FE，FE，CO，CO，NI；并评估了机械稳定性。另外，通过利用与ASD模拟结合的DFT计算获得磁接地态。 AFM Kagome晶格中的现有旋转挫败感表现为平面FM和AFM耦合的竞争行为。对于总共考虑的930个HAP组成的数量，我们发现了23种在非共线性抗磁磁性（AFM）状态下稳定的化合物，并具有11种具有铁磁（FM）顺序的化合物。
Half-antiperovskites (HAPs) are a class of materials consisting of stacked kagome lattices and thus host exotic magnetic and electronic states. We perform high-throughput calculations based on density functional theory (DFT) and atomistic spin dynamics (ASD) simulations to predict stable magnetic HAPs M$_3$X$_2$Z$_2$ (M = Cr, Mn, Fe, Co, and Ni; X is one of the elements from Li to Bi except noble gases and 4$f$ rare-earth metals; Z = S, Se, and Te), with both thermodynamical and mechanical stabilities evaluated. Additionally, the magnetic ground states are obtained by utilizing DFT calculations combined with the ASD simulations. The existing spin frustration in an AFM kagome lattice manifests as competing behavior of the in-plane FM and AFM couplings. For a total number of 930 HAP compositions considered, we have found 23 compounds that are stabilized at non-collinear antiferromagnetic (AFM) state and 11 compounds that possess ferromagnetic (FM) order.
