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.
Highlights
The half-metallic (HM) ferromagnets, which exhibit metallic property in one spin channel, while the other spin band shows semiconducting characteristics, have received a lot of attention since they were predicted in half-Heusler compound NiMnSb (C1b structure and space group F43m) by de Groot et al in 1983 [1]
The electronic structure and magnetism of LiMgPbSb-type FeRuCrP and FeRhCrP compounds were calculated by using the pseudopotential plane-wave method [38] as implemented in the Cambridge Serial
The robust half-metallicity has been predicted in FeRuCrP and FeRhCrP quaternary
Summary
The half-metallic (HM) ferromagnets, which exhibit metallic property in one spin channel, while the other spin band shows semiconducting characteristics, have received a lot of attention since they were predicted in half-Heusler compound NiMnSb (C1b structure and space group F43m) by de Groot et al in 1983 [1]. One of the family of Heusler compounds—quaternary Heusler compounds with chemical formula of XMYZ (all X, M, Y, Z are different atoms and the structural prototype of the quaternary compound is LiMgPdSb, space group of F43m)—has attracted much attention. It was reported that the HM band gap of the quaternary Heusler compounds with 4d transition elements is usually larger than that of the compounds only containing 3d transition elements [34]. This will be conducive to the stable synthesis of the half-metallic materials in practical application. The half-metallicity and magnetism of these compounds under hydrostatic strain and tetragonal deformation have been discussed in detail
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