First-Principles Study of Half-Metallic and Magnetic Properties for the Heusler Alloys Fe2CrX (X = P, As, Sb, Bi)

Chen, B. S.; Li, Yuanzuo; Guan, Xiaofei; Wang, C.; Wang, C. X.; Gao, Zhan

doi:10.1007/s10948-014-2880-x

Cited by 8 publications

(2 citation statements)

References 24 publications

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“…Since the last decades, more and more Heusler alloys have been of interest with the intention of searching for half-metallicity. Among these, Fe2 -based Heusler alloys, such as Fe2CoZ (Z = Ge, Ga) [8], Fe2CrZ (Z = Bi, Sb, As, P) [9], Fe2YP (Y = Zr, Mn, and Ti) [10][11][12], Fe2YAl (Y = Sc, Cr) [13], Fe2YAl (Y = Ni, Mn, Cr) [14], Fe2YGa (Y = Mn, Cr, V) [15], Fe2YSi (Y = Co, Cr, Mn) [16][17][18], Fe2TiZ (Z = Sb, Sn, In, As, Ge and Ga) [19], have been investigated extensively by means of first-principles calculations. It is progressively being known that the physical properties of HAs are dependent on their structural order [20].…”

Section: Introductionmentioning

confidence: 99%

Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study

2020

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The physical properties of Fe2CoAl (FCA) Heusler alloy have been determined by means of first-principles calculations. We focus on the influence of atomic ordering, with respect to the Wyckoff sites A (0, 0, 0), B (0.25, 0.25, 0.25), C (0.5, 0.5, 0.5) and D (0.75, 0.75, 0.75), on the structural, magnetic and electronic properties in both the conventional L21 (Cu2MnAl prototype) and XA (Hg2CuTi prototype) inverse Heusler structures. Various non-magnetic and magnetic configurations are considered. Out of these, the ferromagnetic XA-I structure is found to be energetically most stable. The total magnetic moments per cell were not in agreement with the Slater-Pauling rule in any phases. Half-metallicity is not observed in any configuration. However, all the structures exhibit high magnetic moment, Curie temperature and spin polarization. The calculated values of total magnetic moment and Curie temperature (Tc) are in a close agreement with the available experimental data. The possibility of making the alloy a half metal is also discussed.

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Section: Introductionmentioning

confidence: 99%

Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study

2020

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“…As we all know, many Fe 2 -based Heusler compounds have been proved to be half-metal in theory and experimentally [ 35 ]. Among them, Fe 2 CrP Heusler compound is one of the typical half-metals with an energy band gap of 0.22 eV [ 36 ]. In this paper, we substitute one of the Fe atoms with Ru or Rh atoms, forming two new quaternary Heusler compounds: FeRuCrP and FeRhCrP.…”

Section: Introductionmentioning

confidence: 99%

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

Feng

Guo

et al. 2017

Materials

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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.

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Magnetic Properties, Possible Martensitic Transformation, and Elastic Properties of Heusler Alloy Fe2NiSb from First-Principles Calculations

Chen

Wang

et al. 2016

J Supercond Nov Magn

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First-Principles Study of Half-Metallic and Magnetic Properties for the Heusler Alloys Fe2CrX (X = P, As, Sb, Bi)

Cited by 8 publications

References 24 publications

Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study

Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study

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

Magnetic Properties, Possible Martensitic Transformation, and Elastic Properties of Heusler Alloy Fe2NiSb from First-Principles Calculations

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