Equiatomic quaternary Heusler compounds TiVFeZ (Z=Al, Si, Ge): Half-metallic ferromagnetic materials

A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification

“…As a first step, the total energy is calculated at different cell volumes considering both non-magnetic (NM) and ferromagnetic (FM) states to determine the stable structure. It is worth mentioning that most Heusler-based alloys are FM materials, 52–57 therefore only NM and FM phases are considered herein. Calculated energies as a function of primitive cell are plotted in Fig.…”

Discovery of new potential magnetic semiconductors in quaternary Heusler compounds by addition of lanthanides

“…VASP is a software package developed by the Hafner group at the University of Vienna to perform electronic structure calculations and quantum molecular mechanics dynamics simulations. [25][26][27] The structural model is processed by VESTA and the equilibrium lattice constants are obtained by VASP first-principles calculations. All calculations are based on the equilibrium lattice constants using a Gamma scattering point approach with a 14 × 14 × 14 k-point grid for Brillouin zone integration in quaternary Heusler compounds.…”

Electron structure and phonon dynamics of LiNbRhAl quaternary Heusler compound

“…Much research work has been done on QH compounds for thermoelectric performance such as CrVNbZn [7], CoFeCuZ (Z= Al, Ga, As Ge, In, Pb, Si, Sn Sb,), FeMnTiAl, CoFeYGe (Y=Ti,Cr) [8][9][10] have been explored using DFT and observed as capable thermoelectric materials. QH alloys CoMnVTe and TiVFeZ (Z= Al, Si, Ge) [11][12] are potential materials for spintronics as those show half metallic characteristics. The QH compound AuPdScAl [13] exhibits superconducting state at 3.0 K. We found an extensive study on QH compounds, however Li based QH compounds are not well explored.…”