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Materials 2017, 10(12), 1367; doi:10.3390/ma10121367

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

1
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300350, China
2
School of Materials Sciences and Engineering, Hebei University of Technology, Tianjin 300130, China
3
Laboratory of Quantum Physics and Mathematical Modeling (LPQ3M), Department of Technology, University of Mascara, 29000 Mascara, Algeria
*
Author to whom correspondence should be addressed.
Received: 21 October 2017 / Revised: 21 November 2017 / Accepted: 24 November 2017 / Published: 28 November 2017
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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: Mt = Zt − 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. View Full-Text
Keywords: first-principles calculations; half-metallic properties; quaternary Heusler compound first-principles calculations; half-metallic properties; quaternary Heusler compound
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MDPI and ACS Style

Ma, J.; Feng, L.; Guo, R.; Liao, Y.; Khenata, R.; Liu, G.; Wang, L. New Half-Metallic Materials: FeRuCrP and FeRhCrP Quaternary Heusler Compounds. Materials 2017, 10, 1367.

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