Rare earth-based quaternary Heusler compounds MCoVZ (M = Lu, Y; Z = Si, Ge) with tunable band characteristics for potential spintronic applications

IUCrJ

Zhenxiang Cheng¹  Rabah Khenata²  Abdelmadjid Bouhemadou³  Xuefang Dai⁴  Liying Wang⁴  Guodong Liu⁴  Xiaotian Wang⁵ 

[1] Institute for Superconducting and Electronic Materials (ISEM), University of Wollongong, Wollongong 2500, Australia;Laboratoire de Physique Quantique, de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara 29000, Algeria;Laboratory for Developing New Materials and their Characterization, University of Setif 1, Setif 19000, Algeria;School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130, People's Republic of China;School of Physical Science and Technology, Southwest University, Chongqing 400715, People's Republic of China;

关键词: spin-filter materials;    spin-gapless semiconductors;    band structures;    magnetic properties;    first-principles predictions;    density functional theory;    materials modelling;   

DOI  :  10.1107/S2052252517013264

来源: DOAJ

【 摘 要 】

Magnetic Heusler compounds (MHCs) have recently attracted great attention since these types of material provide novel functionalities in spintronic and magneto-electronic devices. Among the MHCs, some compounds have been predicted to be spin-filter semiconductors [also called magnetic semiconductors (MSs)], spin-gapless semiconductors (SGSs) or half-metals (HMs). In this work, by means of first-principles calculations, it is demonstrated that rare earth-based equiatomic quaternary Heusler (EQH) compounds with the formula MCoVZ (M = Lu, Y; Z = Si, Ge) are new spin-filter semiconductors with total magnetic moments of 3 µB. Furthermore, under uniform strain, there are physical transitions from spin-filter semiconductor (MS) → SGS → HM for EQH compounds with the formula LuCoVZ, and from HM → SGS → MS → SGS → HM for EQH compounds with the formula YCoVZ. Remarkably, for YCoVZ EQH compounds there are not only diverse physical transitions, but also different types of spin-gapless feature that can be observed with changing lattice constants. The structural stability of these four EQH compounds is also examined from the points of view of formation energy, cohesive energy and mechanical behaviour. This work is likely to inspire consideration of rare earth-based EQH compounds for application in future spintronic and magneto-electronic devices.

【 授权许可】

Unknown