Structural, Electronic and Magnetic Properties of NaKZ (Z = N, P, As, and Sb) Half-Heusler Compounds: a First-Principles study

safavi, maryam; Moradi, Mahmood; Rostami, Mostafa

doi:10.1007/s10948-016-3865-8

Cited by 34 publications

(6 citation statements)

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“…Up to now, many compounds with this property have been discovered. The Heusler compounds are divided into two groups: half-Heusler and full-Heusler compounds [21][22][23][24][25][26]. The general formulae for half-Heusler and full-Heusler compounds are XYZ and X 2 YZ, respectively, where X and Y are transition metals and Z is one of the sp element from the III, IV, and V main groups.…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Magnetic and Vibrational Properties of Full-Heusler Ir₂CrX (X = Si, Ge) Compounds

Forozani

2020

Acta Phys. Pol. A

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The structural, electronic, magnetic, and vibrational properties of full-Heusler compounds Ir2CrSi and Ir2CrGe based on the density functional theory are investigated. Ir2CrSi is half-metallic ferromagnet at equilibrium lattice constant and preserves its half-metallic behavior under stress. Ir2CrGe just represents half-metallicity under stress. For this reason, we changed the equilibrium lattice constant from −4%a0 to +4%a0 in a range of a = (a0 ± x%a0), where x = 1, 2, 3, 4, and calculations were done for these new lattice parameters. In all of this interval Ir2CrSi holds its half-metallic property. The dynamical stability at equilibrium lattice constant and under stress have been investigated. The Ir2CrSi compound has dynamical stability at lattice constant a = a0 − 3%a0 and a = a0 − 4%a0.

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Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Magnetic and Vibrational Properties of Full-Heusler Ir₂CrX (X = Si, Ge) Compounds

Forozani

2020

Acta Phys. Pol. A

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“…Similarly, many other researchers have determined the half metallicity in different materials including half-Heusler alloys XYZ (X = Li, Na, K, and Rb; Y = Mg, Ca, Sr, and Ba; Z = B, Al, and Ga) [34], XRbSr (X = C, Si, and Ge) alloys [35], NaKZ (Z=N, P, As, and Sb) compounds [36], LiXGe (X =Ca, Sr, and Ba) alloys [37] and MNaCs (M= P, As) [38].…”

Section: Introductionmentioning

confidence: 96%

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

et al. 2022

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Density functional theory (DFT) was applied to investigate the structural, electronic, elastic, magnetic, thermodynamic and half-metallic properties of the newly d0 Heusler alloys (HAs) CsCaZ (Z= Ge, Sn and Pb). Spin-polarised calculations show that the compounds studied are half-metallic with a magnetic moment of 1.00 μB at the equilibrium lattice parameter, which obeys the well-known Slater–Pauling rule Mtot = 8 – Zt. The half-metallic behavior of the compounds CsCaGe, CsCaSn and CsCaPb is predicted with respect to the equilibrium lattice constants for CsCaGe, CsCaSn and CsCaPb with a narrow band gap in the majority spin channel. Furthermore, the elastic constants (Cij) showed that these materials are ductile and anisotropic. In addition, the negative values of the calculated formation energy and cohesion energy indicate that CsCaZ (Z= Ge, Sn and Pb) are likely to be experimentally synthesized. Non-equilibrium Gibbs function is employed to calculate the thermodynamic properties through the quasi-harmonic Debye model in which the bulk modulus, heat capacity, Debye temperature, thermal expansion coefficient, and entropy are investigated at 0-20 Gpa pressure and 0-1200 K temperature ranges. The significant half-metallic behavior makes the CsCaZ (Z= Ge, Sn and Pb) compounds strong candidates for spintronic applications.

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“…Among the semiconducting materials, some ternary half‐Heusler (HH) compounds are now considered efficient thermoelectric materials due to their narrow energy band gaps and large value of thermo power 9–13 . Researchers worked on HH compounds and explored their very rich physical properties such as magnetic, shape memory alloys, tuneable topological insulators, gapless semiconductors and superconductivity etc 14–18 . These properties have a wide range of applications in the field of spintronics and TE energy conversion technology 19–21 …”

Section: Introductionmentioning

confidence: 99%

“…[9][10][11][12][13] Researchers worked on HH compounds and explored their very rich physical properties such as magnetic, shape memory alloys, tuneable topological insulators, gapless semiconductors and superconductivity etc. [14][15][16][17][18] These properties have a wide range of applications in the field of spintronics and TE energy conversion technology. [19][20][21] In the last few years, rare-earth (RE) based ternary HH compounds have been intensively investigated due to their high TE performance, especially for those systems in which RE-4f orbitals are lying close to Fermi level.…”

Section: Introductionmentioning

confidence: 99%

Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of LuMSb (M = Ni, Pd, Pt) half Heusler compounds from first principles

Satyam,

Saini

2023

J Comput Chem

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We studied the structural, electronic, phonon spectrum and thermoelectric properties of ternary LuMSb (M = Ni, Pd, Pt) half Heusler compounds by using first principles method. The electronic properties are calculated via energy band structure and density of states by using GGA + U approximation. The calculations reveal that the replacement of Ni with Pd and Pt, energy gap decreases and LuNiSb, LuPdSb are found to have narrow indirect band gaps and exhibit semiconducting nature, while LuPtSb is found to be a gapless semiconductor. Phonon band structure calculations give only positive values of phonon frequency indicating the dynamically stability of these compounds. The thermoelectric properties have been computed using semi‐classical Boltzmann transport theory. We found high Seebeck coefficient (S) and high power factor (PF) for LuNiSb and LuPdSb compounds in the whole temperature range. The ZT values of LuNiSb and LuPdSb are high in general and reach a maximum of 0.67 and 0.69 at 450 K, respectively, whereas 0.39 is the maximum ZT value for LuPtSb at the same temperature. These findings propose LuNiSb and LuPdSb compounds as promising materials for thermoelectric applications at room temperature.

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Structural, Electronic and Magnetic Properties of NaKZ (Z = N, P, As, and Sb) Half-Heusler Compounds: a First-Principles study

Cited by 34 publications

References 38 publications

Structural, Electronic, Magnetic and Vibrational Properties of Full-Heusler Ir₂CrX (X = Si, Ge) Compounds

Structural, Electronic, Magnetic and Vibrational Properties of Full-Heusler Ir₂CrX (X = Si, Ge) Compounds

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of LuMSb (M = Ni, Pd, Pt) half Heusler compounds from first principles

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Structural, Electronic and Magnetic Properties of NaKZ (Z = N, P, As, and Sb) Half-Heusler Compounds: a First-Principles study

Cited by 34 publications

References 38 publications

Structural, Electronic, Magnetic and Vibrational Properties of Full-Heusler Ir2CrX (X = Si, Ge) Compounds

Structural, Electronic, Magnetic and Vibrational Properties of Full-Heusler Ir2CrX (X = Si, Ge) Compounds

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of LuMSb (M = Ni, Pd, Pt) half Heusler compounds from first principles

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Structural, Electronic, Magnetic and Vibrational Properties of Full-Heusler Ir₂CrX (X = Si, Ge) Compounds

Structural, Electronic, Magnetic and Vibrational Properties of Full-Heusler Ir₂CrX (X = Si, Ge) Compounds