Structural, electronic, and thermoelectric properties of the CsMgN2 compound with its thin film films of Cs-Mg and Mg-N terminations have been studied in a First-Principles study. The total energy changes (E-V) versus the unit cell volume of bulk show better stability in the ferromagnetic than the non-magnetic phase. The E-V diagrams of film Cs-Mg and […]
Based on the Density Functional Theory (DFT) and Generalized Gradient Approximation (GGA), the structural, electronic, and band alignment properties of the interface of FeCrP film with graphene-like BN (g-BN) were studied. These properties have been investigated at three different distances between FeCrP film and g-BN. In all three mentioned distances, the ground state point and […]
