First-principles calculations to investigate electronic, magnetic and thermoelectric properties of Ru2FeAs and Ru2FeP full-Heusler compounds
摘要
Theoretical investigations of magnetic full-Heusler compounds Ru2FeAs and Ru2FeP have been performed utilizing Quantum Espresso software. To the best of our knowledge, these materials have been studied for the first time to explore their structural, magnetic, electronic, thermoelectric, phonon and mechanical properties. These compounds possess an FCC cubic lattice with the space group symbol Fm-3 m. The electronic properties are computed using both GGA and GGA + U approximations. The majority-spin and minority-spin band structures indicate the intermetallic nature of both compounds. The partial density of states demonstrates that the largest contribution is attributable to Ru-d and As-p/ P-p states for Ru2FeAs and Ru2FeP along the Fermi level. The magnetization of Ru2FeAs and Ru2FeP compounds was observed to be 4.81 Bohr and 4.85 Bohr, respectively. The thermoelectric characteristics of these materials have been examined using the BoltzTrap code. The figure of merit for both materials has been calculated for varying temperature ranges between 0 and 800 K. The elastic parameters of Ru2FeAs and Ru2FeP are calculated using the Thermo_PW package. The dynamical and mechanical stability of these materials has been analyzed based on the phonon calculations. The study aims to offer an extensive overview of the key properties of Ru2FeAs and Ru2FeP compounds and contribute to the advancement of research to synthesize these materials experimentally for their potentially advanced technological applications.