Akademik Veri Yönetim Sistemi
Physical chemistry chemical physics : PCCP, cilt.25, sa.33, ss.22370-22379, 2023 (SCI-Expanded)
We have investigated the electronic and finite temperature magnetic properties of germanium carbide (GeC) and ferromagnetic chromium nitride (CrN) heterobilayers by using first-principles calculations based on density functional theory with Hubbard U correction and an effective anisotropic Heisenberg spin model. The dynamical stability of different stacking formations of heterobilayers is ensured by considering the phonon spectra. All the stacking patterns show half-metallicity with an out-of-plane easy-axis ferromagnetic ground state. We find a high Curie temperature for GeC/CrN heterobilayers within the random phase approximation (RPA). In addition to the symmetric stackings, i.e., AA and AB, the electronic properties of non-symmetric stackings at three different twist angles are also analyzed. The electronic structure analysis of twisted structures demonstrates that the half-metallicity of the GeC/CrN heterobilayer is stack independent. Furthermore, we have investigated the electronic properties, magnetic anisotropy energy, Curie temperature, and spin wave spectrum in the presence of biaxial strain. It is shown that the compressive strain dramatically reduces the magnetic anisotropy energy of the GeC/CrN heterobilayer and Curie temperature, but the Curie temperature still remains well above room temperature for all strain values. The increasing values of tensile strain reduce the magnetic exchange while it increases the magnetic anisotropy energy of the heterobilayer system which enhances the Curie temperature of the structures. The monolayer CrN on the GeC with a wide band gap and commensurate lattice together with a high Tc value can be a feasible candidate for future spintronic applications.