Electronic, magnetic, thermoelectric and lattice dynamical properties of full heusler alloy Mn2RhSi: DFT study

Patel, Pratik D.; Pillai, Sharad Babu; Shinde, Satyam; Gupta, Sheifali; Jha, Prafulla K.

doi:10.1016/j.physb.2018.09.020

Cited by 40 publications

(9 citation statements)

References 33 publications

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“…materials with high spin polarisation (greater than 90%) (Mn 2 TcAl, Mn 2 RuAl, Mn 2 NbSi, Mn 2 RuSi). Out of the three true half-metals, Mn 2 RhSi has also been found to be a potential thermoelectric material 49 . On the other hand, near half-metal Mn 2 TcAl with it's high spin polarisation and near zero magnetic moment is a potential compensated ferrimagnet.…”

Section: A Mn 2 X Z Compoundsmentioning

confidence: 99%

Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3d and 4d elements

Ghosh¹,

Ghosh²

2019

Phys. Scr.

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Employing ab initio electronic structure calculations we extensively study ternary Heusler compounds having the chemical formula X2X Z, where X = Mn, Fe or Co; Z = Al or Si; and X changes along the row of 4d transition metals. A comprehensive overview of these compounds, addressing the trends in structural, electronic, magnetic properties and Curie temperature is presented here along with the search for new materials for spintronics applications. A simple picture of hybridization of the d orbitals of the neighboring atoms is used to explain the origin of the half-metallic gap in these compounds. We show that arrangements of the magnetic atoms in different Heusler lattices are largely responsible for the interatomic exchange interactions that are correlated with the features in their electronic structures as well as possibility of half-metallicity. We find seven half-metallic magnets with 100% spin polarization. We identify few other compounds with high spin polarisation as "near half-metals" which could be of potential use in applications as well. We find that the major features in the electronic structures remain intact if a 3d X constituent is replaced with an isoelectronic 4d, implying that the total number of valence electrons can be used as a predictor of half-metallic nature in compounds from Heusler family.

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Section: A Mn 2 X Z Compoundsmentioning

confidence: 99%

Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3d and 4d elements

Ghosh¹,

Ghosh²

2019

Phys. Scr.

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“…In previous theoretical studies, to ensure thermoelectric properties, phonon properties were investigated rst. [58][59][60][61][62] The calculated phonon dispersion curve along the W-L-G-X-W-K directions and phonon density of states (PhDOS) are shown in Fig. 3.…”

Section: Vibrational Propertiesmentioning

confidence: 99%

Electronic, optical and thermoelectric properties of Fe₂ZrP compound determined via first-principles calculations

2019

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“…If the value of the anisotropy factor is 1, the material is elastically isotropic, otherwise, the material is anisotropic. For a cubic structure, the anisotropy factor can be expressed in terms of elastic constants as follows 64,65 :…”

Section: Elastic Anisotropymentioning

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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Electronic, magnetic, thermoelectric and lattice dynamical properties of full heusler alloy Mn2RhSi: DFT study

Cited by 40 publications

References 33 publications

Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3d and 4d elements

Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3d and 4d elements

Electronic, optical and thermoelectric properties of Fe₂ZrP compound determined via first-principles calculations

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

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Electronic, magnetic, thermoelectric and lattice dynamical properties of full heusler alloy Mn2RhSi: DFT study

Cited by 40 publications

References 33 publications

Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3d and 4d elements

Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3d and 4d elements

Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

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

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Electronic, optical and thermoelectric properties of Fe₂ZrP compound determined via first-principles calculations