Search Results (26)

This work presents a comprehensive first-principles investigation of the structural, electronic, magnetic, optical, and thermodynamic properties of Ti-based full-Heusler compounds TiMCu₂ (M = Al, Ga, In). Using density functional theory within the GGA+U framework, the compounds were optimized and analyzed to evaluate their stability and potential for functional applications. The results confirm robust structural and dynamic stability, as verified by elastic constants and phonon dispersion curves. All studied systems exhibit metallic character with pronounced spin polarization, while TiGaCu₂ shows the strongest total magnetization, highlighting its suitability for spintronic devices. Optical analyses reveal strong absorption across the visible and near-UV regions, low reflectivity, and favorable dielectric behavior, indicating promise for photovoltaic and optoelectronic applications. Thermodynamic modeling further confirms stability under high temperature and pressure, reinforcing their practical viability. Overall, the TiMCu₂ family demonstrates multifunctional characteristics, positioning them as eco-friendly and cost-effective candidates for next-generation renewable energy, spintronic, and optoelectronic technologies. Full article

The structural, elastic, electronic, magnetic, and half-metallic properties of full-Heusler ${\mathrm{Fe}}_2$LiSi and ${\mathrm{Fe}}_2$LiGe compounds were investigated using first-principles calculations. Among the studied configurations, the cubic XA structures in the ferromagnetic state for both compounds are the most stable. They exhibit mechanical stability, elastic anisotropy, and ductility. Compared to ${\mathrm{Fe}}_2$LiGe, ${\mathrm{Fe}}_2$LiSi demonstrates higher stability, stronger anisotropy, greater brittleness, higher Debye and melting temperatures, and a smaller Grüneisen parameter. Both compounds exhibit metallic majority-spin channels and semiconducting minority-spin channels. At the equilibrium lattice constant, ${\mathrm{Fe}}_2$LiSi and ${\mathrm{Fe}}_2$LiGe exhibit half-metallic gaps of 0.141 eV and 0.179 eV, respectively. Both compounds exhibit 100% spin-polarization ratio in specific lattice constant ranges. The total magnetic moment per formula unit (3.000 ${\mu }_{\mathrm{B}}$) follows the generalized Slater–Pauling rule and depends on Fe atomic magnetic moments. These properties indicate that ${\mathrm{Fe}}_2$LiSi and ${\mathrm{Fe}}_2$LiGe hold promise for spintronic applications. Full article

The half-Heusler (HH) compound NbCoSn, with 18 valence electrons, is a promising thermoelectric (TE) material due to its favourable electrical properties and excellent thermal and chemical stability. Enhancing its TE performance typically involves doping and microstructure engineering. In this study, Ni was introduced into NbCoSn to form NbCoNi_xSn (x = 0–1), and the effects of Ni content on the microstructure and TE properties were systematically investigated. At low doping levels (x ≤ 0.05), Ni occupies interstitial sites, forming NbCoNi_xSn solid solutions. At higher concentrations (x > 0.05), full-Heusler (FH) secondary phases emerge, resulting in HH–FH composites. The introduction of Co/Ni interstitials enhances TE performance by creating in-gap electronic states and increasing phonon scattering through point defects. A clear structural transition from HH to FH phases is observed with increasing Ni content. The highest figure of merit, ZT ≈ 0.52 at 975 K, was obtained for NbCoNi_0.05Sn, comparable to the best values reported for this system. Full article

First-principles calculations were carried out to investigate the physical properties of the full-Heusler compound In₂MnW. The WIEN2K code was utilized with various approximations, such as GGA and GGA+U, to analyze its structural, electronic, and magnetic properties. The unit cell was optimized to determine the ground-state energy. The calculated formation enthalpy (ΔH) of In₂MnW is −0.189 eV, indicating its thermodynamic stability due to the negative value. Band structure analysis using both potentials confirms the compound’s metallic nature, which is further supported by total density of states calculations. The total magnetic moment is found to be 4.3 µB, which slightly increases to 4.4 µB when the U parameter is included. These findings suggest that In₂MnW demonstrates metallic ferromagnetic behavior, highlighting its potential as a promising ferromagnetic material for mass storage applications. Full article

The full Heusler alloys Ni₂MnZ (Z = In, Sn, Sb) exhibit ferromagnetic properties with a Curie temperature (T_C) above room temperature. The magnetic properties of Ni₂MnZ (Z = In, Sn, Sb) were studied through a combination of experiments and band calculations under ambient and elevated pressures. The main results of this study open up further prospects for controlling the magnetic properties of the multifunctional Heusler alloys Ni₂Mn_1+xZ_1−x (Z = In, Sn, Sb) and their practical application. Full article

Manganese-based alloys with the composition Mn₂FeZ (Z = Si, Al) have been extensively investigated in recent years due to their potential applications in spintronics. The Mn₂FeSi alloy, prepared in the form of ingots, powders, or ribbons, exhibits either a cubic full-Heusler (L2₁) structure, an inverse-Heusler (XA) structure, or a combination of both. In contrast, the Mn₂FeAl alloy has so far been synthesized only in the form of ingots, featuring a primitive cubic (β-Mn type) structure. This study focuses on the new quaternary Mn₂FeSi_0.5Al_0.5 alloy synthesized from pure Mn, Fe, Si, and Al powders via mechanical alloying. The elemental powders were ball-milled for 168 h with a ball-to-powder ratio of 10:1, followed by annealing at 550 °C, 700 °C, and 950 °C for 8 h in an argon protective atmosphere. The results demonstrate that annealing at lower temperatures (550 °C) led to the formation of a Heusler structure with a lattice constant of 0.5739 nm. Annealing at 700 °C resulted in the coexistence of several phases, including the Heusler phase and a newly developed primitive cubic β-Mn structure. Further increasing the annealing temperature to 950 °C completely suppressed the Heusler phase, with the β-Mn structure, having a lattice constant of 0.6281 nm, becoming the dominant phase. These findings confirm the possibility of tuning the structure of Mn₂FeSi_0.5Al_0.5 alloy powder—and thereby its physical properties—by varying the annealing temperature. The sensitivity of magnetic properties to structural changes is demonstrated through magnetization curves and zero-field-cooled/field-cooled curves in the temperature range of 5 K to 300 K. Full article

The synthesis of polycrystalline TiFe₂Sn samples by a route including arc melting and spark plasma sintering with Hf, Y, and In substitutions at the Ti and Sn sites is investigated. For a reduced amount of substitution, around 2 at%, the samples are single phase, while for increased amounts, secondary phases segregate. As is characteristic of these compounds, the Fe-Ti atomic disorder generates a weak ferromagnetic ordering, which is also influenced by the type of substitutional atoms and the secondary phases in the samples with a higher Hf content. The Seebeck coefficient values show an increase for Ti_0.98Hf_0.02Fe₂Sn and for samples with an adjusted Sn content, resulting in slightly increased power factor values. These values reach a maximum for Ti_0.98Hf_0.02Fe₂Sn at approximately 300 K and for TiFe₂Sn_1.05 at approximately 325 K, namely, 2.69 × 10⁻⁴ Wm⁻¹K⁻² and 2.52 × 10⁻⁴ Wm⁻¹K⁻², respectively. The thermal conductivity of all the samples with substitutions increases with respect to the pristine sample. The highest figure of merit value of 0.016 is also obtained for Ti_0.98Hf_0.02Fe₂Sn at 325 K. Full article

We conduct ab-initio electronic structure calculations to explore a novel category of magnetic Heusler compounds, comprising solely $3d$ transition metal atoms and characterized by high spin magnetic moments. Specifically, we focus on Co${}_{2}YZ$ Heusler compounds, where Y and Z represent transition metal atoms such that the order of the valence is Co > Y > Z. We show that these compounds exhibit a distinctive region of very low density of minority-spin states at the Fermi level when crystallizing in the $L{2}_1$ lattice structure. The existence of this pseudogap leads most of the studied compounds to a Slater–Pauling-type behavior of their total spin magnetic moment. Co${}_2$FeMn is the compound that presents the largest total spin magnetic moment in the unit cell reaching a very large value of 9 ${\mathsf{\mu }}_{\mathrm{B}}$. Our findings suggest that these compounds are exceptionally promising materials for applications in the realms of spintronics and magnetoelectronics. Full article

To examine the structural, optoelectronic, thermodynamic, and thermoelectric properties of KBaTh (Th = Sb, Bi) half-Heuslers, we used the full potential, linearized augmented plane wave (FP_LAPW) approach as in the Wien2K simulator. Generalized gradient approximation (GGA), technique, was used for the structural optimization. Mechanical stability and ductility were inherent characteristics of the studied KBaTh (Th = Sb, Bi). Having band gaps of 1.31 eV and 1.20 eV for the KBaTh (Th = Sb, Bi) compounds, they have a semiconducting character. The KBaTh (Th = Sb, Bi) compounds are suggested for use in optoelectronic devices based on studies of their optical characteristics. Thermoelectric properties were investigated using the Boltzmann transport provided by the BoltzTraP software. Since the acquired figures of merit (ZT) values for the KBaTh (Th = Sb, Bi) compounds are all almost equal to one at room temperature, this demonstrates that these substances can be used in thermoelectric devices. Additionally, we used the Slack method to determine the lattice thermal conductivity of KBaTh (Th = Sb, Bi). Our research shows that the half-Heusler compounds under investigation increase actuator response time and hence can be considered as good materials for actuators. Full article

We studied Ni₂FeSi-, Co₂FeSi-, and Co₂MnSi-based full-Heusler alloy glass-coated microwires with the same geometric parameters, i.e., fixed nucleus and total diameters, prepared using the Taylor–Ulitovsky method. The fabrication of X₂YZ (X = Co and Ni, Y = Fe and Mn, and Z = Si)-based glass-coated microwires with fixed geometric parameters is quite challenging due to the different sample preparation conditions. The XRD analysis showed a nanocrystalline microstructure for all the samples. The space groups Fm3¯m (FCC) and Im3¯m (BCC) with disordered B2 and A2 types are observed for Ni₂FeSi and Co₂FeSi, respectively. Meanwhile, a well-defined, ordered L2₁ type was observed for Co₂MnSi GCMWs. The change in the positions of Ni, Co and Mn, Fe in X₂YSi resulted in a variation in the lattice cell parameters and average grain size of the sample. The room-temperature magnetic behavior showed a dramatic change depending on the chemical composition, where Ni₂FeSi MWs showed the highest coercivity (H_c) compared to Co₂FeSi and Co₂MnSi MWs. The H_c value of Ni₂FeSi MWs was 16 times higher than that of Co₂MnSi MWs and 3 times higher than that of Co₂FeSi MWs. Meanwhile, the highest reduced remanence was reported for Co₂FeSi MWs (Mr = 0.92), being about 0.82 and 0.22 for Ni₂FeSi and Co₂MnSi MWs, respectively. From the analysis of the temperature dependence of the magnetic properties (H_c and M_r) of X₂YZ MWs, we deduced that the H_c showed a stable tendency for Co₂MnSi and Co₂FeSi MWs. Meanwhile, two flipped points were observed for Ni₂FeSi MWs, where the behavior of H_c changed with temperature. For M_r, a monotonic increase on decreasing the temperature was observed for Co₂FeSi and Ni₂FeSi MWs, and it remained roughly stable for Co₂MnSi MWs. The thermomagnetic curves at low magnetic field showed irreversible magnetic behavior for Co₂MnSi and Co₂FeSi MWs and regular ferromagnetic behavior for Ni₂FeSi MWs. The current result illustrates the ability to tailor the structure and magnetic behavior of X₂YZ MWs at fixed geometric parameters. Additionally, a different behavior was revealed in X₂YZ MWs depending on the degree of ordering and element distribution. The tunability of the magnetic properties of X₂YZ MWs makes them suitable for sensing applications. Full article

In this theoretical study, we investigate the effect of electron correlations on the electronic structure and magnetic properties of the full Heusler alloy Mn${}_2$NiAl in the framework of first-principles calculations. We investigate the electron correlation effect as employed within hybrid functional (HSE) and also within the DFT+U method with varied values of parameters between 0.9 and 6 eV. The XA-crystal structure was investigated with antiferromagnetic orderings of the magnetic moments of the manganese. It was found that with a growth of the Coulomb interaction parameter, the manganese ions magnetic moment increases, and it reaches the value of 4.15–4.46 ${\mu }_B$ per Mn. In addition, the total magnetic moment decreases because of the AFM ordering of the Mn ions and a small magnetic moment of Ni. The calculated total magnetic value agrees well with recent experiments demonstrating a low value of magnetization. This experimental value is most closely reproduced for the moderate values of the Coulomb parameter, also calculated in constrained LDA, while previous DFT studies substantially overestimated this value. It is also worth noticing that for all values of the Coulomb interaction parameter, this compound remains metallic in its electronic structure in agreement with transport measurements. Full article

In this article, the structural, elastic, electronic, and magnetic characteristics of both regular and inverse Heusler alloys, Sc₂TiAl and Sc₂TiSi, were investigated using a full-potential, linearized augmented plane-wave (FP-LAPW) method, within the density functional theory. The optimized structural parameters were determined from the minimization of the total energy versus the volume of the unit cell. The band structure and DOS calculations were performed within the generalized gradient approximation (GGA) and modified Becke–Johnson approaches (mBJ-GGA), employed in the Wien2K code. The density of states (DOS) and band structure (BS) indicate the metallic nature of the regular structure of the two compounds. The total spin magnetic moments for the two compounds were consistent with the previous theoretical results. We calculated the elastic properties: bulk moduli, $B$, Poisson’s ratio, $\nu$, shear modulus, S, Young’s modulus (Y), and the B/s ratio. Additionally, we used Blackman’s diagram and Every’s diagram to compare the elastic properties of the studied compounds, whereas Pugh’s and Poisson’s ratios were used in the analysis of the relationship between interatomic bonding type and physical properties. Mechanically, we found that the regular and inverse full-Heusler compounds Sc₂TiAl and Sc₂TiSi were stable. The results agree with previous studies, providing a road map for possible uses in electronic devices. Full article

This work focuses on study of the structural, electronic, thermodynamic and thermoelectric properties of RbNbCd and RbNbZn Half Heusler (HH), utilizing a full-potential linearized augmented plane wave (FP-LAPW) approach and the Boltzmann transport equation using a constant relaxation time approximation within the context of density functional theory (DFT) as embedded in the WIEN2k code. The structural analysis employed the generalized gradient approximation (GGA) and considered the Birch Murnaghan equation of state (EOS), which results in the stable phase for RbNbCd and RbNbZn. The positive phonon spectra indicate the dynamical stability of the studied RbNbCd and RbNbZn. The compounds under investigation that have no bandgap are metallic, as evidenced by their electronic properties. Their mechanical and thermal stability as well as their anisotropic and ductile character are confirmed by the various elastic and thermodynamic parameters. The lattice thermal conductivity has been calculated. This thorough analysis demonstrates the applicability of the studied RbNbCd and RbNbZn for thermoelectric applications. Full article

In this paper, the full-potential, linearized augmented plane wave (FP-LAPW) method was employed in investigating full-Heusler Co₂CrA1’s structural, elastic, magnetic and electronic properties. The FP-LAPW method was employed in computing the structural parameters (bulk modulus, lattice parameters, c/a and first pressure derivatives). The optimized structural parameters were determined by generalized gradient approximation (GGA) for the exchange-correlation potential, V_xc. Estimating the energy gaps for these compounds was accomplished through modified Becke–Johnson potential (mBJ). It was found that the conventional Heusler compound Co₂CrA1 with mBJ and CGA approaches had a half-metallic character, and its spin-down configuration had an energy gap. It was also found that the conventional and inverse Heusler Cr₂MnSb and tetragonal (139) (Co₂CrA1, Cr₂MnSb) compounds with a half-metallic character had direct energy gaps in the spin-down configuration. To a certain degree, the total magnetic moments for the two compounds were compatible with the theoretical and experimental results already attained. Mechanically, we found that the conventional and inverse full-Heusler compound Co₂CrAl was stable, but the inverse Cr₂MnSb was unstable in the ferromagnetic state. The conventional Heusler compound Cr₂MnSb was mechanically stable in the ferromagnetic state. Full article

First-principles calculations of the stability, electronic, and magnetic properties of full-Heusler compound V₂FeSi and Fe₂VSi in regular ($L{2}_1$) and inverse ($XA$) structures have been performed using density functional theory within an SCAN meta-GGA functional. It is found that the $XA$ crystal lattice is energetically more favorable for V₂FeSi, while Fe₂VSi forms the $L{2}_1$ structure. In both cases, the electronic structure of the energetically stable modifications corresponds to half-metallic ferrimagnets. Magnetic properties of energetically favorable structures obey the Slater–Pauling rule. All considered properties of the studied structures are explained within the crystal orbital Hamilton population analysis. Full article