Theoretical study of thermal and magneto‐electronic properties of YbX2 (X = Co and Fe) intermetallic compounds

Abstract

AbstractIn this study, we reported the electronic structure, magnetic stability and thermal properties of the YbCo2 and YbFe2 compounds using the density functional (DFT) full‐potential linearized augmented plane wave (FP‐LAPW) method. We applied in this computation the Hubbard potential (U) on the strongly correlated atoms. The band structures (BS), the density of states (DOS) and the charge densities of these compounds were projected. Moreover, we have calculated the thermal parameters for different values of temperatures and pressures. This work shows a comparative study using both GGA and GGA + U schemes. It is important to note that these compounds are potential candidates in the hydrogen storage applications. To our knowledge, the calculated of the thermodynamic characteristics have not yet been computed; hence, our results serve as a prediction for future applications and research.