Qin Guanhua, Wu Wei, Hu Shunbo, Tao Yongxue, Yan Xiaoyan, Jing Chao, Li Xi, Gu Hui, Cao Shixun, Ren Wei
Physics Department and International Centre for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, People's Republic of China.
Materials Genome Institute and Shanghai Key Laboratory of High-Temperature Superconductors, Shanghai University, Shanghai 200444, People's Republic of China.
IUCrJ. 2017 Jun 21;4(Pt 4):506-511. doi: 10.1107/S205225251700745X. eCollection 2017 Jul 1.
Heusler alloys crystallize in a close-packed cubic structure, having a four-atom basis forming a face-centred cubic lattice. By selecting different composite elements, Heusler alloys provide a large family of members for frontier research of spintronics and magnetic materials and devices. In this paper, the structural, electronic and magnetic properties of a novel quaternary Heusler alloy, PdMnTiAl, have been investigated using a first-principles computational materials calculation. It was found that the stable ordered structure is a non-magnetic -type1, in good agreement with the Slater-Pauling rule. From the band structure and the density of states, it is predicted that this -type1 configuration is a new gapless semi-metal material. Furthermore, it was discovered that the Pd-Mn swap-disordered structure is more stable than the -type1 structure. The present work provides a guide for experiments to synthesize and characterize this Heusler alloy.
赫斯勒合金以密排立方结构结晶，具有由四个原子构成的基元，形成面心立方晶格。通过选择不同的复合元素，赫斯勒合金为自旋电子学以及磁性材料与器件的前沿研究提供了大量的合金成员。本文采用第一性原理计算材料计算方法，对一种新型四元赫斯勒合金PdMnTiAl的结构、电子和磁性特性进行了研究。结果发现，其稳定的有序结构为非磁性的1型，这与斯莱特-泡利规则高度吻合。从能带结构和态密度来看，预计这种1型结构是一种新型的无带隙半金属材料。此外，还发现Pd-Mn交换无序结构比1型结构更稳定。本研究为该赫斯勒合金的合成与表征实验提供了指导。
