Effect of swap disorder on the physical properties of the quaternary Heusler alloy PdMnTiAl: a first-principles study

IUCrJ

Wu, W.¹  Tao, Y.¹  Jing, C.¹  Yan, X.²  Gu, H.²  Cao, S.²  Qin, G.²  Li, X.²  Hu, S.²  Ren, W.³ 

[1] Materials Genome Institute and Shanghai Key Laboratory of High-Temperature Superconductors, Shanghai University, Shanghai 200444, People's Republic of China;Physics Department and International Centre for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, People's Republic of China;State Key Laboratory of Advanced Special Steel, Shanghai University, Shanghai 200072, People's Republic of China

关键词: QUATERNARY HEUSLER ALLOY;    ELECTRONIC PROPERTIES;    MAGNETIC PROPERTIES;    SWAP DISORDER;   

DOI  :  10.1107/S205225251700745X

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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 Y-type1, in good agreement with the Slater–Pauling rule. From the band structure and the density of states, it is predicted that this Y-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 Y-type1 structure. The present work provides a guide for experiments to synthesize and characterize this Heusler alloy.

【 授权许可】

CC BY