Structural, electronic, magnetic and thermodynamic properties of the new multifunctional half-Heusler alloy CoTcSn: Half-metallic and ferromagnetic behaviour

Sefir, Yamina; Terkhi, S.; Zitouni, Z; Siad, A. Bekhti; Seddik, T.; Benani, M A; Lantri, T.; Bentata, S.

doi:10.1007/s12043-021-02125-w

Cited by 16 publications

(7 citation statements)

References 57 publications

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“…We also perform GGA + mBJ calculations for materials under study. The mBJ method is employed to obtain correct band gaps compared to experiments for semiconductors and for semimetals it is used to achieve exact (better) bandgaps and to get correct band ordering [39][40][41][42]. Since we find that in its ground state, NaAgO is close to semi metallic behavior (using GGA + PBE method), hence to obtain exact (better) bandgaps, we adopted mBJ potential.…”

Section: Electronic Properties Of Naagomentioning

confidence: 99%

First principle based investigation of topological insulating phase in half-Heusler family NaYO (Y = Ag, Au, and Cu)

Kore¹,

Ara²,

Singh³

2022

J. Phys.: Condens. Matter

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The ternary half-Heusler compounds have shown great potential for realizing new 3D topological insulators. With band gap tuning and spin orbit coupling these compounds may undergo topological phase transitions. In present work, we explore the possibility of realizing a topological insulating phase in half-Heusler family NaYO (Y = Ag, Au, and Cu). We find that for NaAgO, external strain ($\sim$19 \%) along with spin-orbit coupling, is required to achieve band-inversion at $\Gamma$ high-symmetry point and leads to phase transition from trivial to non-trivial topological insulating phase. In case of NaAuO and NaCuO, non-trivial phase appears in their equilibrium lattice constant, hence only spin-orbit coupling is enough to achieve band-inversion leading to non-trivial topology. The non-centrosymmetric nature of crystal geometry leads to the formation of two twofold degenerate point nodes near the Fermi level.

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Section: Electronic Properties Of Naagomentioning

confidence: 99%

First principle based investigation of topological insulating phase in half-Heusler family NaYO (Y = Ag, Au, and Cu)

Kore¹,

Ara²,

Singh³

2022

J. Phys.: Condens. Matter

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“…Heusler alloys present a large group of binary, [ 1–5 ] ternary, [ 6–10 ] or quaternary [ 11–14 ] compounds with a wide variety of physical properties. [ 15–18 ] Thanks to their extensive tunability [ 19–22 ] based on their chemical composition, crystal, or electronic structure, [ 23–29 ] they attract interest in the fundamental and application approach. [ 30–34 ] Particularly, spin polarization, [ 33,35 ] superconductivity, [ 36–39 ] shape memory, [ 40–45 ] or magnetocaloric behavior [ 28,40,46–50 ] have triggered significant interest in the experimental and theoretical perspective.…”

Section: Introductionmentioning

confidence: 99%

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mentioning

confidence: 99%

Heusler‐Based Cylindrical Micro‐ and Nanowires

Hennel

Varga

Frolova

et al. 2022

Physica Status Solidi (a)

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Heusler alloys present a large group of binary, [1][2][3][4][5] ternary, [6][7][8][9][10] or quaternary [11][12][13][14] compounds with a wide variety of physical properties. [15][16][17][18] Thanks to their extensive tunability [19][20][21][22] based on their chemical composition, crystal, or electronic structure, [23][24][25][26][27][28][29] they attract interest in the fundamental and application approach. [30][31][32][33][34] Particularly, spin polarization, [33,35] superconductivity, [36][37][38][39] shape memory, [40][41][42][43][44][45] or magnetocaloric behavior [28,40,[46][47][48][49][50] have triggered significant interest in the experimental and theoretical perspective.Based on the chemical composition and the resulting properties, Heusler alloys, also known as full-Heusler alloys with the stoichiometry X 2 YZ, can be divided into several groups according to their physical properties. [51] Co 2 YZ-based Heusler can be considered the leading group of materials showing high spin polarization (P) or even half metallicity (P ¼ 100%). [52][53][54][55][56][57] However, theoretical and experimental studies point to the high sensitivity of spin polarization on the structural disorder. [58] Here, the L2 1 crystalline phase exhibits the highest structural ordering, essential for achieving the required spin polarization values. [59] In contrast, while the mutual exchange of the atoms on the Y-Z position (B2 disorder) has a low influence on the spin polarization values, the X-Y or X-Y-Z disorders (D0 3 or A2, respectively) may significantly decrease spin polarization values. [55,60,61] The presented disadvantage can be solved by a suitable chemical composition or a proper method of preparation of Heusler alloys. [62,63] Stoichiometric and off-stoichiometric Ni-Mn-Z- [64][65][66] and Ni-Fe-Z-based Heusler alloys [67][68][69] are well-known magnetocaloric, shape memory, or even magnetic shape memory materials. [70,71] The mentioned Heusler alloys undergo a structural transformation from a low-temperature martensitic phase to a high-temperature austenitic phase, [51,[64][65][66][72][73][74] which may significantly influence the magnetic entropy change ΔS M and the intensity of the magnetocaloric effect. [75,76] Additionally, Heusler alloys consist of cheap elements like Ni, Fe, Mn, Co, Ga, and In, and thus may be considered low-cost counterparts for typical magnetocaloric material based on Gd, Rh, or other rare-earth elements. [77][78][79][80][81] Another advantage of the Ni-Mn-Zand Ni-Fe-Z-based Heusler alloys consists in the tunability of their structural and magnetic properties. Depending on the

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“…The Zener anisotropy factor (A) serves as a measure to quantify the level of elastic anisotropy within solids [59]. An A value of 1 designates complete isotropy, while any deviation from 1 indicates the degree of elastic anisotropy.…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…The refractive index, a fundamental optical property, dictates how much light bends or refracts upon entering a material. Represented as n(ω), it is a critical constant providing valuable information about the propagation of electromagnetic waves within a material [59]. Changes in the refractive index are illustrated in figure 11(a), with static values n(0), determined as 5.55, 6.03, and 5.51 at 0, 30, and 60 GPa, respectively.…”

Section: Optical Propertiesmentioning

confidence: 99%

Pressure effects on the structural, electronic, elastic, optical, and vibrational properties of YMg intermetallic compounds: a first-principles study

Ciftci,

Çatıkkaş

2024

Phys. Scr.

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The properties of YMg in B2 structure have been comprehensively analysed using the first-principles plane-wave pseudopotential method. Specifically, the structural, electronic, elastic, vibrational, and optical properties were investigated using the generalized gradient approximation (GGA) method in the context of density functional theory. The Vienna ab initio simulation package (VASP) was utilized for these calculations. The computed lattice parameter (3.803 Å) and bulk modulus (41.33 GPa) are consistent with the earlier data on ambient pressure. The electronic band structure and energy-dependent density of states reveal the metallic nature of the titled compounds. The Born stability requirements confirmed the mechanical stability. The analysis of Pugh's and Poisson's ratios and Cauchy's pressure reveals that YMg is ductile under the pressures in consideration. According to several anisotropy indices, the compound is noticeably anisotropic both in ambient and under pressure. Our investigation includes an analysis of several fundamental mechanical parameters of the material, including the bulk modulus, the pressure derivative of the Zener anisotropy factor, Poisson's ratio, isotropic shear modulus and Young's modulus with a particular focus on their dependence on pressure. We have determined that the elastic constants obtained remain mechanically stable, satisfying the Born Stability conditions even at high pressures of up to 60 GPa. To explore the dynamic stability of YMg, we analysed the material's phonon dispersion curves. The examined compound displays stability under dynamic conditions from 0 GPa to 30 GPa, as evidenced by its positive vibration frequencies. However, this stability is not sustained under higher pressure, as the compound becomes unstable after 30 GPa to 70 GPa. The electronic band structure and density of states diagrams demonstrate YMg's metallic properties. At atmospheric pressure (0 GPa), the total density of states (TDOS) near the Fermi level is approximately 1.63 states/eV, with pressure application reducing DOS. The dielectric function, refractive index, and energy loss spectra are examined within the 0–20 eV energy range. YMg exhibits its highest absorption between 4 and 11 eV. The peak optical conductivity is observed around 0.78 eV (equivalent to 1589.5409 nm), while the most significant energy loss occurs at 11.90 eV, roughly corresponding to 2.8 Hz in the ultraviolet spectrum. Moreover, we extensively analyzed the material's phonon thermodynamic and optical properties, providing insights into its behavior under various conditions. The outcomes acquired at zero pressure are generally coherent with the current theoretical values.

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Structural, electronic, magnetic and thermodynamic properties of the new multifunctional half-Heusler alloy CoTcSn: Half-metallic and ferromagnetic behaviour

Cited by 16 publications

References 57 publications

First principle based investigation of topological insulating phase in half-Heusler family NaYO (Y = Ag, Au, and Cu)

First principle based investigation of topological insulating phase in half-Heusler family NaYO (Y = Ag, Au, and Cu)

Heusler‐Based Cylindrical Micro‐ and Nanowires

Pressure effects on the structural, electronic, elastic, optical, and vibrational properties of YMg intermetallic compounds: a first-principles study

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