Structural, electronic and magnetic properties of Fe2-based full Heusler alloys: A first principle study

Dahmane, F.; Moğulkoç, Y.; Doumi, Bendouma; Tadjer, A.; Khenata, R.; Omran, S. Bin; P., D.; Murtaza, G.; Varshney, Dinesh

doi:10.1016/j.jmmm.2016.01.074

Cited by 76 publications

(21 citation statements)

References 39 publications

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“…The calculated volume-energy relationship determines the ferromagnetic (FM) states as the ground states of the Fe 2 MnAl and Mn 2 FeAl. The calculated equilibrium lattice constants are 5.673 and 5.781 Å for Fe 2 MnAl and Mn 2 FeAl, respectively, in good agreement with previous results 5.64 9 , 5.683 10 , 5.67 11 , 5.85 12 , 5.816 13 and 5.76 10 , 5.725 14 , 5.74 15 , respectively. All of the bonds in Mn 2 FeAl are longer than their counterparts in Fe 2 MnAl, such as the lengths of Mn(A)-Fe and Mn(B)-Fe are longer than those of Fe-Fe and Mn-Fe, respectively.…”

Section: Resultssupporting

confidence: 90%

“…Clearly, the respective values of Fe 2 MnAl are larger than those of Mn 2 FeAl. The calculated Young’s ( E ) and shear ( G ) moduli of Fe 2 MnAl (129.9, 79.3 GPa) are substantially smaller than those of Mn 2 FeAl (191.7, 83.5 GPa), whereas this is not true in bulk modulus ( B ), with values of 228.7 GPa in Fe 2 MnAl and 175.2 GPa in Mn 2 FeAl, both agreeing well with respective literatures 215.9 9 , 200.9 10 , 210.1 16 GPa and 150.2 10 GPa, respectively. The anisotropy factor A = 2 c 44 /( c 11 - c 12 ) is 2.46 for Fe 2 MnAl, agreeing well with the available data 2.34 4 , suggesting the present elastic constants are reliable.…”

Section: Resultssupporting

confidence: 87%

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Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

Yang

Qing-He

Xiong

et al. 2017

Sci Rep

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The magnetism of Fe2MnAl and Mn2FeAl compounds are studied by first principles. Evolutions of magnetic moment of Fe2MnAl display distinct variation trends under pressure, showing three different slopes at different pressure intervals, 0~100 GPa, 100~250 GPa, 250–400 GPa, respectively, and the moment collapses finally at 450 GPa. The magnetic moment of Mn2FeAl shows an increasing tendency below 40 GPa and decreases subsequently with pressure, and collapses ultimately at about 175 GPa. Such non-continuing decrease of Fe2MnAl originates from the unusual charge transfer of Fe and Mn and bond populations rearrangement of Fe-Fe and Mn-Fe, whereas the distinct moment evolution of Mn2FeAl is attributed to the complicated distributions of bond populations. The half-metallicity of the compounds can be maintained at low pressure, below about 100 GPa in Fe2MnAl and 50 GPa in Mn2FeAl. The magnetic moment collapse process didn’t induce volume and bond length anomalies in the two compounds, the unique anomaly is the elastic softening behaviour in elastic constant c 44 and shear (G) and Young’s (E) moduli of Fe2MnAl at 270 GPa, where the second moment collapse occurs.

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Section: Resultssupporting

confidence: 90%

Section: Resultssupporting

confidence: 87%

Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

Yang

Qing-He

Xiong

et al. 2017

Sci Rep

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“…Heusler type structures may have the ability to recover their former size and shape with sufficient heat treatment due to their magnetic shape memory effect. Thanks to this important feature, Heusler type alloys are used in many different fields in technology [6]. Hu [7] suggested that full Heusler and half Heusler alloys are ideal for spintronic applications and for Mn 2 CoAl alloy.…”

Section: Introductionmentioning

confidence: 99%

Structural electronic and vibrational properties analysis of Li₂CaX (X = Sn, Pb) heusler alloys: a comparative study

Gülebağlan

2020

Mater. Res. Express

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This study was focused on structural, electronic and vibrational properties of Li 2 CaSn and Li 2 CaPb with density functional theory. All properties of these compounds were computed by implementing General Gradient Approximation and using Quantum Espresso software programme. As a result of the calculations, it was found that the lattice parameter is 6.967 Å and bulk modulus is 33.94 GPa for Li 2 CaSn. Also, these values are 7.062 Å and 29.574 GPa for Li 2 CaPb. The calculated lattice parameters are in good agreement with the available experimental data. There is no previous theoretical calculation for Li 2 CaSn and Li 2 CaPb compounds. It was calculated that Li 2 CaSn and Li 2 CaPb have a semi-metal property. The full phonon dispersion curves of Li 2 CaSn and Li 2 CaPb compounds in the Heusler type structure were examined using the linear response method. Under 0 kbar pressure, Li 2 CaPb was unstable while Li 2 CaSn was dynamically stable. Calculations showed that when 38.42 kbar pressure is applied to the Li 2 CaPb compound, the Li 2 CaPb compound becomes dynamically stable. It is believed that this study will shape future studies.

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“…Enhanced performance has been reported based on the theoretical design and the synthesis protocol of HAs, which indicates that their physical properties are strongly dependent on their structural orderness/disorderness [5][6][7][8]23]. F. Dahmane et al [24] studied the L21 (Cu2MnAl prototype) and XA (Hg2CuTi prototype) ordering effect on the phase stability of Fe2XAl (X= Cr, Mn, Ni) Heusler compounds. They found that the L21 phase of Fe2CrAl and Fe2MnAl are more stable than the XA phase at the equilibrium volume.…”

Section: Introductionmentioning

confidence: 99%

Effect of L21 and XA ordering on phase stability, half-metallicity and magnetism of Co2FeAl Heusler alloy: GGA and GGA + U approach

Ahmad

Srivastava

Das

2019

Journal of Magnetism and Magnetic Materials

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The generalized gradient approximation (GGA) scheme in the first-principles calculations are used to study the effect of L21 and XA ordering on the phase stability, halfmetallicity and magnetism of Co2FeAl (CFA) Heusler alloy. Various possible hypothetical structures: L21-I, L21-II, XA-I, and XA-II were prepared under the conventional L21 and inverse XA phases by altering the atomic occupancies at their Wyckoff sites. It is found that the XA-II phase of CFA is the most stable phase energetically among all the structures. The electronic structure calculations without U show the presence of half-metallic (HM) ground state only in L21-1 structure and the other structures are found to be metallic. However, the electronic structures of CFA are significantly modified in the presence of U, although the total magnetic moments per cell remained the same and consistent with the Slater-Pauling (SP) rule. The metallic ground states of CFA in L21-II and XA-II structures are converted into the half-metallic ground states in presence of U but remained the same (metallic) in XA-I structure. The results indicate that the electronic structures are not only dependent on the L21 and XA ordering of the atoms but also depend on the choice of U values. So experiments may only verify the superiority of GGA+U to GGA.

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Structural, electronic and magnetic properties of Fe2-based full Heusler alloys: A first principle study

Cited by 76 publications

References 39 publications

Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

Structural electronic and vibrational properties analysis of Li₂CaX (X = Sn, Pb) heusler alloys: a comparative study

Effect of L21 and XA ordering on phase stability, half-metallicity and magnetism of Co2FeAl Heusler alloy: GGA and GGA + U approach

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Structural, electronic and magnetic properties of Fe2-based full Heusler alloys: A first principle study

Cited by 76 publications

References 39 publications

Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

Structural electronic and vibrational properties analysis of Li2CaX (X = Sn, Pb) heusler alloys: a comparative study

Effect of L21 and XA ordering on phase stability, half-metallicity and magnetism of Co2FeAl Heusler alloy: GGA and GGA + U approach

Contact Info

Product

Resources

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Structural electronic and vibrational properties analysis of Li₂CaX (X = Sn, Pb) heusler alloys: a comparative study

Effect of L21 and XA ordering on phase stability, half-metallicity and magnetism of Co2FeAl Heusler alloy: GGA and GGA + U approach