#Half heusler phono dispersio full#

Indeed, the indication of a strong reaction of In-based alloys with skutterudite, accompanied by the formation of the InSb intermetallic compound, is clear on the contrary, Sn exhibits a milder reactivity, and thus, a more promising behavior, being its appreciable wettability, whilst coupled to a limited reactivity. Scanning electron microscopy-energy dispersive spectroscopy (SEM-EDS) analyses performed on the cross-section of the solidified drops suggest quite a complicated scenario due to the coexistence and the interaction of a large number of different elements in each analyzed system. Afterward, wettability tests were performed by the sessile drop method at 773 K for 20 min. Samples, having both p- and n- characters were prepared by the conventional melting-quenching-annealing technique and subsequently densified by spark plasma sintering (SPS). In this work, a wettability study of the filled skutterudite Smy(FexNi1−x)4Sb12 by Sn and In-based alloys is presented. The increasing pressure does not affect-the total magnetic moment and the overall shape of the band structure which indicates the robustness of electronic structure of this system.The study of the wettability of thermoelectric materials, as well as the search for the most proper brazing alloys, is of the maximum importance to get one step closer to the realization of a thermoelectric device. We noticed that half-metal to metal transition was around 102 GPa. Finally the elastic constants, electronic structure and magnetic properties are investigated at high-pressure. Computed magnetic exchange constants are used to evaluate the Curie temperature from mean field-approximation (MFA). At Fermi level, the material has a semi metallic behavior with 100% spin polarization ratio. For our compound, the band structure and magnetic moments are treated at equilibrium lattice constant. GGA þ U approach allows to process electronic properties. We have also calculated the elastic constants and their related parameters. The obtained lattice parameters, bulk modulus and its derivate are in good agreement with experimental and theoretical values. The generalized gradient approximation GGA allows describing the exchange correlation energy.

#Half heusler phono dispersio full#

We made use of all-electron full potential linearized muffin-tin orbital method (FP-LMTO) within the density functional theory. To investigate the structural, mechanical, electronic and magnetic properties of full Heusler Co 2 MnGe in L2 1 structure, we used first-principle calculations. The compounds become transparent at 15 eV. It is revealed from dielectric function (imaginary part) that the compounds shows optical metallicity. In case of optical characteristics dielectric function, reflectivity, refractive index and conductivity are calculated. M T ot ≈ 1µ B which shows that the compounds are weak ferromagnetic materials. The total magnetic moment is approximately equal to 1µ B i.e. Band gaps of the compounds and density of states (DOS) analysis reveal that the spin-down states are semiconducting while spin-up states are conducting confirming their half-metallic nature and hence states are 100 % polarized at Fermi level. Elastic properties indicate the ductile nature of the compounds. Equilibrium lattice parameter is found to be in the range 5.4-5.7 Å. Several properties such as structural, mechanical, elastic, electronic, magnetic, and optical are computed using the full potential linearized augmented plane wave (FPLAPW) technique as implemented in the WIEN2k simulation package. Also, the calculated phonon dispersion curves show that PdCoX (X = Si and Ge) alloys are stable dynamically in the same structural phases.Īb-initio study of half Heusler alloys RuMnZ (Z=P, As) is carried out using the Density Functional Theory (DFT). The estimated elastic constants show that these are stable and show anisotropic behaviour mechanically in β and γ phases. The calculated electronic band structure and the total electronic density of states of our alloys indicated metallic behaviour. After the investigation of stable structural phase for these alloys, their full structural, electronic, magnetic, mechanical, and dynamical properties have been examined in this structural phase. Both of the alloys are considered in ferromagnetic order. PdCoX (X = Si and Ge) alloys which are XYZ type half-Heusler alloys and also have face centred cubic MgAgAs-type structure which conforms to space group, have been investigated in different atomic arrangements which are called α, β and γ phases, using local spin density approximation in the density functional theory as implemented in VASP (Vienna Ab Initio Simulation Package) software.