Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study

Arıkan, N.; İyigör, A.; Candan, A.; Uğur, Ş.; Charifi, Z.; Baaziz, H.; Uğur, G.

doi:10.1007/s10853-014-8113-7

Cited by 44 publications

(15 citation statements)

References 43 publications

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“…For CoFeCrAl, a soft transverse acoustic mode (TA) phonon mode has been found along Γ-L directions. Similar features have been observed for Fe 2 CrAl Heusler alloy that were clearly discussed in our previous work [31]. At the phonon of the TA mode for CoFeCrGa alloy, Γ-L directions become imaginary.…”

Section: Resultssupporting

confidence: 88%

Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga and Ge) from density functional theory

İyigör

Uğur

2014

Philosophical Magazine Letters

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The structural, elastic and phonon properties of the quaternary CoFeCrZ (Z = Al, Si, Ga and Ge) Heusler alloys have been investigated using the generalized gradient approximation method within density functional theory. The ground-state properties, including, lattice constant and bulk modulus are in good agreement with the available theoretical and experimental data. The elastic constants C ij are computed using the stress-strain technique. The calculated results indicate that CoFeCrZ (Z = Al, Si, Ga and Ge) alloys are ductile materials. Debye temperatures are predicted from calculated elastic constants. The phonon dispersion relations of CoFeCrZ (Z = Al, Si, Ga and Ge) alloys are calculated for the first time using the density functional theory and the direct method with 2 × 2 × 2 supercell.

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Section: Resultssupporting

confidence: 88%

Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga and Ge) from density functional theory

İyigör

Uğur

2014

Philosophical Magazine Letters

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“…The elastic constants were calculated from the total energy change by applying small strains to the equilibrium lattice configuration. 41,42 In order to find the self-consistent solutions of the Kohn-Sham equations, the lattice dynamical properties were calculated according to the density functional perturbation theory. 43 With a view to obtaining full phonon dispersions along the high symmetry directions, eight dynamic matrices were computed on a 4 9 4 9 4 q-point mesh.…”

Section: Methods Of Calculationmentioning

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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“…Di↵erent researchers worked experimentally and theoretically on the structural, electronic, elastic, specific heat and magnetic susceptibilities of ScTM (TM = Ag, Cu, Pd, Rh and Ru) compounds. [24][25][26][27][28][29][30][31] Detailed theoretical studies of the electronic structure and phonon properties of Sc-TM (TM = Ag, Cu, Pd, Rh, Ru) compounds have been carriedout by Arıkan et al 32 using density functional theory (DFT) within the PBE parametrization of the generalized gradient approximation (PBE-GGA) to investigate di↵erent ground state properties such as lattice parameter, bulk modulus and first-order pressure derivative of the bulk modulus. Literature clearly indicates dense electronic states in these materials at the Fermi level which is one of the basic properties that predict the e↵ectiveness of a material in thermoelectricity.…”

Section: Study Antiperovskite Compound Snc X Comentioning

confidence: 99%

Theoretical investigation of thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd)

Iqbal

Bilal

Jalali-Asadabadi

et al. 2018

Int. J. Mod. Phys. B

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In this paper, we explore the structural, electronic, thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd) using density functional theory. The produced results show high values of Seebeck coefficients and electrical conductivity for these materials. High power factor for these materials at room-temperature shows that these materials may be beneficial for low-temperature thermoelectric devices and alternative energy sources. Furthermore, elastic properties of these compounds are also calculated, which are used to evaluate their mechanical properties. The Cauchy’s pressure and B/G ratio figure out that these compounds are ductile in nature. The calculated results also predict that these compounds are stable against deforming force.

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Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study

Cited by 44 publications

References 43 publications

Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga and Ge) from density functional theory

Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga and Ge) from density functional theory

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

Theoretical investigation of thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd)

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