New Half-Metallic Materials: FeRuCrP and FeRhCrP Quaternary Heusler Compounds
AbstractThe 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
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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.
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(12):1367.Chicago/Turabian Style
Ma, Jiannan; Feng, Liefeng; Guo, Ruikang; Liao, Yi; Khenata, Rabah; Liu, Guodong; Wang, Liying. 2017. "New Half-Metallic Materials: FeRuCrP and FeRhCrP Quaternary Heusler Compounds." Materials 10, no. 12: 1367.
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