This study investigates the physical properties of the rare earth XFes(X=Sm,Dy,or Nd)materials.Our analysis encompasses these compounds'structural,electronic,thermodynamic,and optical characteristics using density...This study investigates the physical properties of the rare earth XFes(X=Sm,Dy,or Nd)materials.Our analysis encompasses these compounds'structural,electronic,thermodynamic,and optical characteristics using density functional theory(DFT)as implemented in the Wien2k software package.The GGA+SOC+U method was employed to determine the exchange-correlation potential.Our results show that the XFes materials exhibit metallic behavior and exhibit ferromagnetic(FM)phases.Notably,our optical analysis reveals a strong absorption response in the UV region,with characteristic absorption curves and peak intensities varying across the different materials.We also investigated the thermodynamic properties of the materials,finding that the entropy increases exponentially with temperature as the materials transition from a ground state to a more disordered and amorphous state.Our thermodynamic results show that the Debye temperature decreases for all three materials,with DyFes exhibiting the highest Debye temperature at 0 K(307 K),followed by NdFes(298 K),and then SmFes(288 K).This indicates that each material has a unique thermal energy barrier to overcome before vibrations occur.As the temperature increases,the Debye temperature decreases,reflecting a decrease in the thermal energy required to induce vibrations.The differences in Debye temperature values between the three materials may suggest differences in their lattice structures or phonon properties,highlighting the importance of understanding these thermal properties for developing new materials and technologies.展开更多
文摘This study investigates the physical properties of the rare earth XFes(X=Sm,Dy,or Nd)materials.Our analysis encompasses these compounds'structural,electronic,thermodynamic,and optical characteristics using density functional theory(DFT)as implemented in the Wien2k software package.The GGA+SOC+U method was employed to determine the exchange-correlation potential.Our results show that the XFes materials exhibit metallic behavior and exhibit ferromagnetic(FM)phases.Notably,our optical analysis reveals a strong absorption response in the UV region,with characteristic absorption curves and peak intensities varying across the different materials.We also investigated the thermodynamic properties of the materials,finding that the entropy increases exponentially with temperature as the materials transition from a ground state to a more disordered and amorphous state.Our thermodynamic results show that the Debye temperature decreases for all three materials,with DyFes exhibiting the highest Debye temperature at 0 K(307 K),followed by NdFes(298 K),and then SmFes(288 K).This indicates that each material has a unique thermal energy barrier to overcome before vibrations occur.As the temperature increases,the Debye temperature decreases,reflecting a decrease in the thermal energy required to induce vibrations.The differences in Debye temperature values between the three materials may suggest differences in their lattice structures or phonon properties,highlighting the importance of understanding these thermal properties for developing new materials and technologies.
