First-principles study on novel Fe-based quaternary Heusler alloys, with robust half-metallic, thermoelectric and optical properties.

ABSTRACT: This work aims are studying new and unique Fe-based quaternary Heusler alloys for data storage, energy conversion and optoelectronics applications. The structural, magnetic, mechanical, electrical, thermal, and optical properties of novel FeCrYZ (Y = Ti, Zr, & Hf and Z = Sn, and Sb) alloys have been theoretically explored making use of density functional theory (DFT). Except for FeCrHfSb, all the alloys are found to exhibit a stable ferromagnetic ground state during the energy minimization process, also half metallic ferromagnetism exhibiting 100% spin-polarization at the Fermi level obeying Slater-Pauling rule with total integer magnetic moments of 2.00μ _B and 1.00μ _B respectively. FeCrTiSn, FeCrTiSb and FeCrZrSb alloys have mechanical and dynamical sta

SUBMITTER: Prakash R 

PROVIDER: S-EPMC10074398 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature