Investigation of the Mechanical, Electronic and Phonon Properties of X2ScAl (X = Ir, Os, and Pt) Heusler Compounds

In the present study, the second-order elastic constants and the electronic band structures of the X2ScAl (x = Ir, Os, and Pt) compounds crystallized in the L21 phase were calculated separately by using the ab-initio density functional theory. According to the results for the second-order elastic constants, these compounds met the Born mechanical stability criteria. Also, according to the Pugh criteria, they were found to have a ductile structure and to show anisotropic behavior. The microhardneses of the compounds were between 2 and 14 GPa, and the highest hardness was found in the Ir2ScAl (14.290 GPa) compound. In addition, the energy band structures of these compounds were calculated, and the crystals were found to have a metallic bond structure. All the computed data were compared with previously calculated results obtained with different methods. According to the findings obtained in the present study, in terms of its mechanical and electronic behaviors, Ir2ScAl was found to have better physical properties than Os2ScAl and Pt2ScAl. The phonon dispersion curves and their corresponding total and projected densities of states were investigated for the first time by using a linear-response approach in the context of density functional perturbation theory. The frequencies of the optical phonon modes of all compounds at the Γ point were 4.767, 7.504 and 9.271 THz for Ir2ScAl, 2.761, 7.985 and 9.184 THz for Os2ScAl and 2.012, 5.6952 and 8.118 THz for Pt2ScAl. The heat capacity Cv at constant volume versus temperature was calculated using a quasi-harmonic approach and the results are discussed. © 2020, The Korean Physical Society

First-Principles Study on PdMnSn and PtMnSn Compounds in C1 b Structure

The phase stability, the electronic, mechanic and lattice dynamical properties of C1b-type PdMnSn and PtMnSn compounds were investigated using first principles density functional calculations within the generalized gradient approximation. The computed lattice constants of PdMnSn and PtMnSn compounds were in line with the experimental and theoretical data in the published literature. The elastic constants in the C1b structure for PdMnSn and PtMnSn compounds were carried out using the energy-strain method. The computed values of three independent elastic constants, both compounds are mechanically stable in the C1-type crystal structure and met the stability criteria. The electronic structure, total and partial density values of states, and total magnetic moment of these compounds were calculated and the evaluations were carried out by comparing with the existing results. Dynamic properties of PdMnSn and PtMnSn compounds were obtained using the density functional perturbation theory. Both of the compounds were dynamically stable due to the absence of the imaginary phonon frequencies. In addition, it was found that the compounds had a rapid rise in specific heat capacities from 0 to 300 K