DFT-based computational investigations of the structural, electronic, elastic, and magnetic properties of ternary Half-Heusler TiVX (X = Ge, Si, Pb, Sn) compounds

• Published in: Chinese journal of physics (Taipei) 2024-06, Vol.89, p.1819-1826
• Main Authors: Husain, Mudasser, Rahman, Nasir, Sfina, Nourreddine, Zaman, Tahir, Al-Shaalan, Nora Hamad, Alharthi, Sarah, Alharthy, Saif A., Amin, Mohammed A., Khan, Rajwali, Sohail, Mohammad, Ramli, Muhammad M., Reshak, Ali H.
• Format: Article
• Language: English
• Subjects: Elastic; Electronic properties; GGA+ U; Half-Heusler alloys; IRelast; Magnetic; Structural; WIEN2K
• ISSN: 0577-9073
• DOI: 10.1016/j.cjph.2023.09.007

•We describe the Half-Heuslers compounds TiVX (X = Ge, Si, Pb, Sn) by utilizing DFT.•Hubbard U-terms for coulombs potential in GGA+U.•Structural, elastic, magnetic, and electronic calculated.•These compounds are showing semiconducting behavior in spin-up configuration.•The narrow band gap above Fermi level, shows N-type semiconducting nature. Herein, the full-potential linearized augmented plane wave (FP-LAPW) scheme within the density functional theory (DFT) interface within the simulation code of WIEN2K is employed to investigate the TiVX (X = Ge, Si, Pb, Sn) Half-Heuslers compounds. The incorporated Hubbard U-terms for coulomb's potential in generalized gradient approximation (GGA+U) potential is carried out for the prediction of interested properties. Through our investigations, we found that all of these compounds exhibit semiconductor characteristics in the spin-up configuration. Specifically, we have observed a narrow band gap above the Fermi level, indicating their N-type semiconductor behavior. In contrast to the spin-up configuration, it has been observed that these compounds also possess a narrow band gap below the Fermi level in the spin-down configuration. This finding suggests that these materials exhibit P-type behavior. Due to the varied semiconducting nature at the Fermi levels, these compounds are 100% spin-polarized. Regarding their structural properties, these compounds have been observed to exhibit a higher level of stability, with equilibrium lattice constants falling within the range of 6 Å to 6.5 Å. Magnetic properties reveal that for all these compounds the total magnetic moment is greater than 4 μB, i.e. Mtot > 4 μB, which depicts the strong ferromagnetic behavior. It is observed from the elastic properties that TiVX (X = Ge, Si, Pb, Sn) compounds are ductile, hard, and possess an anisotropic nature. Based on the aforementioned findings for TiVX (X = Ge, Si, Pb, Sn), we have identified promising applications for these compounds in a wide range of semiconducting devices, spintronics, and various other advanced electronic devices. [Display omitted]