New Half-Metallic Materials: FeRuCrP and FeRhCrP Quaternary Heusler Compounds

Jiannan Ma; Liefeng Feng; Ruikang Guo; Yi Liao; Rabah Khenata; Guodong Liu; Liying Wang

doi:10.3390/ma10121367

New Half-Metallic Materials: FeRuCrP and FeRhCrP Quaternary Heusler Compounds

Materials (Basel). 2017 Nov 28;10(12):1367. doi: 10.3390/ma10121367.

Authors

Jiannan Ma¹, Liefeng Feng², Ruikang Guo³, Yi Liao⁴, Rabah Khenata⁵, Guodong Liu⁶, Liying Wang⁷

Affiliations

¹ Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300350, China. majiannan@tju.edu.cn.
² Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300350, China. fenglf@tju.edu.cn.
³ School of Materials Sciences and Engineering, Hebei University of Technology, Tianjin 300130, China. guork1993@126.com.
⁴ Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300350, China. yi.liao@tju.edu.cn.
⁵ Laboratory of Quantum Physics and Mathematical Modeling (LPQ3M), Department of Technology, University of Mascara, 29000 Mascara, Algeria. khenata_rabah@yahoo.fr.
⁶ School of Materials Sciences and Engineering, Hebei University of Technology, Tianjin 300130, China. gdliu1978@126.com.
⁷ Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300350, China. liying.wang@tju.edu.cn.

Abstract

The electronic structures and magnetic properties of FeRuCrP and FeRhCrP quaternary Heusler compounds with LiMgPbSb-type structures have been investigated via first-principles calculations. The calculational results show that both FeRuCrP and FeRhCrP compounds present perfect half-metallic properties: Showing large half-metallic band gaps of 0.39 eV and 0.38 eV, respectively. The total magnetic moments of FeRuCrP and FeRhCrP are 3 μB and 4 μB per formula unit, respectively. The magnetism of them mainly comes from the 3d electrons of Cr atoms and follows the Slater-Paulig behavior of Heusler compounds: M_t = Z_t - 24. Furthermore, the half-metallic properties of FeRuCrP and FeRhCrP compounds can be kept in a quite large range of lattice constants (about 5.44-5.82 Å and 5.26-5.86 Å, respectively) and are quite robust against tetragonal deformation (c/a ratio in the range of 0.94-1.1 and 0.97-1.1, respectively). Moreover, the large negative cohesion energy and formation energy of FeRuCrP and FeRhCrP compounds indicate that they can be synthesized experimentally.

Keywords: first-principles calculations; half-metallic properties; quaternary Heusler compound.