First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys

Semari, F.; Dahmane, F.; Baki, N.; Al‐Douri, Y.; Akbudak, S.; Uğur, G.; Uğur, Ş.; Bouhemadou, A.; Khenata, R.; Voon, C. H.

doi:10.1016/j.cjph.2018.01.015

Cited by 77 publications

(13 citation statements)

References 36 publications

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“…Later, in 2002, Galanakis et al [2, 3] predicted that the full‐Heusler alloys based on Co, Fe, Rh, and Ru also exhibit the half metallic character. Recently, Yaroub Al‐Douri et al have predicted the half‐metallic behaviors for many new full‐Heusler and proved the useful of these compounds in high performance technological applications [4–10]. Besides the full‐ and HH alloys, many others materials have also been found to be half‐metallic such as quaternary Heusler alloys [11–14] and double perovskite [15].…”

Section: Introductionmentioning

confidence: 99%

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Zerrouki

Rached

et al. 2020

Int J of Quantum Chemistry

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The aim of this work was to study by means of the full potential linear muffin‐tin orbital method within generalized gradient approximation (GGA) and GGA + U approach the various physical properties of the NbCoSn and NbFeSb half‐Heusler compounds. The equilibrium ground states properties were calculated and compared with available experimental and theoretical data. The elastic constants have been calculated, and revealed that our compounds are mechanically stable. The obtained elastic modulus divulged that our compounds are elastically anisotropic and categorizing them as brittle compounds. The GGA approach showed a semi‐conductor nature. However, the GGA + U approach showed a significant improvement over other theoretical work. We remarked from the band structures that the two materials showed a p‐type semiconductor, with relatively high power factors. Furthermore, the optical quantities are calculated and discussed in detail. Hence, by our findings, the studied compounds could be used for thermoelectric and optoelectronic applications.

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Section: Introductionmentioning

confidence: 99%

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Zerrouki

Rached

et al. 2020

Int J of Quantum Chemistry

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“…The unit cell of the full-Heusler-type alloys in the form of A 2 BC with Cu 2 MnAl type cubic structure and space group Fm-3m (No. 225) contains four fcc sublattices at coordinates (0, 0, 0) and (0.5, 0.5, 0.5) for atom A, (0.25, 0.25, 0.25) for atom B and (0.75, 0.75, 0.75) for atom C. 44 The unit cell of the inverse-Heusler-type alloys in the form of A 2 BC with Hg 2 CuTi type cubic structure and space group F43m (No. 216); the Wyckoff positions (0, 0, 0), (1/2, 1/2, 1/2), (1/4, 1/4, 1/4) and (3/4, 3/4, 3/4) are occupied by A, B, A and C atoms, respectively.…”

Section: Crystal Structure and Formation Enthalpymentioning

confidence: 99%

Magnetic, Electronic, Mechanic, Anisotropic Elastic and Vibrational Properties of Antiferromagnetic Ru2TGa (T = Cr, Mn, and Co) Heusler Alloys

Candan

2019

Journal of Elec Materi

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A theoretical study of magnetic, electronic, mechanic, anisotropic elastic, and vibrational properties of Ru 2 TGa (T = Cr, Mn, and Co) Heusler alloys has been extensively investigated by the first-principles method using the generalized gradient approximation. Structural parameters such as lattice constant (a 0), bulk modulus (B) and first pressure derivative of bulk modulus (B¢) were obtained by using the Murnaghan equation. The calculated formation enthalpies (DH f) showed that these alloys are thermodynamically stable. The total spin magnetic moments per unit cell of Ru 2 TGa (T = Cr, Mn, and Co) alloys were found to be 1.16 l B , 2.16 l B and 0.29 l B , respectively. In addition to electronic band structures along the high symmetry directions, corresponding total and partial density of states were also plotted. It was found that the spin-up states have a metallic character for all alloys, but the spin-down states of the other alloys except for Ru 2 CoGa have a pseudo-gap at the Fermi level. The bulk modulus (B), shear modulus (G), ratio of B/G, Young's modulus (E), Poisson's ratios (m), Vickers hardness (H V), sound velocities (v l , v t , and v m), Debye temperatures (H D) and melting temperatures (T melt) were obtained from elastic constants (C ij) in accordance with the Voigt-Reuss-Hill approximation. The calculated elastic constants showed that these alloys are mechanically stable and they have anisotropic character. The elastic anisotropy of the considered alloys was analyzed and pictured in great detail with 2D and 3D figures of directional dependence of Young's modulus, linear compressibility, shear modulus, and Poisson's ratio.These alloys are dynamically stable because there are no negative modes in their phonon dispersion curves.

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“…18 They exhibit low Gilbert damping, high Curie temperature, high spin polarization, etc. [27][28][29][30][31][32][33][34][35][36][37] In addition, Heusler alloys are also explored as potential thermoelectric materials 38 due to the presence of non-toxic components and their large range of working temperatures as compared to other thermoelectric materials. [39][40][41][42] Currently, numerous theoretical and experimental research investigations are in progress to study the electronic and magnetic properties of Heusler alloys via structural modications under applied strain and hydrostatic pressure.…”

Section: Introductionmentioning

confidence: 99%

Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe₂CoAl: a DFT+U calculations

Lalrinkima

Lalhriatzuala

et al. 2020

RSC Adv.

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First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys

Cited by 77 publications

References 36 publications

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Magnetic, Electronic, Mechanic, Anisotropic Elastic and Vibrational Properties of Antiferromagnetic Ru2TGa (T = Cr, Mn, and Co) Heusler Alloys

Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe₂CoAl: a DFT+U calculations

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First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys

Cited by 77 publications

References 36 publications

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Magnetic, Electronic, Mechanic, Anisotropic Elastic and Vibrational Properties of Antiferromagnetic Ru2TGa (T = Cr, Mn, and Co) Heusler Alloys

Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe2CoAl: a DFT+U calculations

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Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe₂CoAl: a DFT+U calculations