A First Principle Study of Structural, Electronic, and Vibrational Properties of LuPdBi Half‐Heusler Alloy

Abstract

Half-Heusler alloys offer a variety of applications in the field of electronics and superconductors. They are suitable for the formation of thermoelectric materials and superconductors. Their stupendous applications arouse curiosity among many researchers. Therefore, in this paper, a systematic study of structural, electronic, and vibrational properties has been done using density functional theory and density functional perturbation theory. The structural properties such as lattice constant, bulk modulus, and pressure derivative of bulk modulus have been calculated. Electronic and bonding properties have been examined from electronic band structure, charge density contours, and Fermi surfaces. The phonon dispersion spectra and phonon density of states for LuPdBi are reported and discussed for the first time. Moreover, the eigenvector displacements for optical phonons at the zone center are also described to support the reliability of phonon calculations. The computation of phonon spectra disclosed the fact that the resulted phonons are real. Real frequencies of phonons are witness of alloy stability in the cubic phase. The superconducting properties have also been evaluated by employing electronphonon interaction and Eliashberg theory. The Coulomb pseudopotential variable m à is selected to be 0.11 and the computed value of transition temperature is found to be T c ¼ 1.802 K. This value of T c is in agreement with the experimental value of T c ¼ 1.80 K.

Effect of hydrostatic pressure on thermoelectric performance of topological half-Heusler LuPdBi compound

“…The reported results (table 2) again confirmed that resultant compound is ductile in nature at all hydrostatic pressures. All the calculated elastic constants and mechanical properties are in well agreement with reported theoretical work [10] for pure LuPdBi compound. The value of Grüneisen parameter (γ) provides information about anharmonic interactions [25] and gives an indication about phonon scattering i.e.…”

“…Here Lu atom is present at (0, 0, 0), Pd at (0.25, 0.25, 0.25) and Bi at (0.5, 0.5, 0.5) [10], as shown in figure 1. The lattice parameter of pure LuPdBi was optimized in the neighborhood of the experimental lattice parameter (6.63 Å), the optimized lattice parameter (6.65 Å) is found to be in good agreement with available experimental [8] and theoretical [10] data as listed in table 1. The structural optimization of LuPdBi is illustrated in supplementary information (figure S1 (available online at stacks.iop.org/PS/96/125702/mmedia)).…”

“…In last decade, several theoretical and experimental studies have been performed to explore the topological nature of LuPdBi compound [6][7][8][9][10][11][12]. Pavlosiuk et al [7] predicted the topological nature of the surface states of LuPdBi compound by their large value of magnetoresistance and weak antilocalization effect.…”

“…Theoretically, the electronic properties of various ternary half-Heusler compounds using density functional theory (DFT) were investigated by Sawai et al [9] to discover that LuPdBi compound is a topological insulator having non-trivial band order. The first-principles calculations were performed by Gupta et al [10] to study the structural, electronic and vibrational properties of half-Heusler LuPdBi compound. They confirmed the semimetallic character of LuPdBi alloy as a consequence of inversion of their electronic band structure at zone center and showed the stability of LuPdBi in cubic phase by lattice dynamical calculations.…”

DFT based Investigation of Structural, Thermodynamic, Mechanical and Electronic Properties of RuVZ (Z: As, Bi, Sb) Half-Heusler Semiconductors

“…There are several experimental and computational studies reported in publications on half-Heusler alloys [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35]. Nevertheless, the search for viable half-Heusler semiconductors with suitable properties for specific applications is still needed because some of the already discovered materials have limitations that hinder their suitability for certain applications.…”