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
The self-consistent ab initio calculations based on the density functional theory approach using the full potential linear augmented plane wave method are performed to investigate both the electronic and magnetic prop...The self-consistent ab initio calculations based on the density functional theory approach using the full potential linear augmented plane wave method are performed to investigate both the electronic and magnetic properties of the NiFe compound. Polarized spin within the framework of the ferromagnetic state between magnetic ions is considered. Also, magnetic moments considered to lie along （001） axes are computed. The Monte Carlo simulation is used to study the magnetic properties of NiFe. The transition temperature To, hysteresis loop, coercive field and remanent magnetization of the NiFe compound are obtained using the Monte Carlo simulation.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.
文摘The self-consistent ab initio calculations based on the density functional theory approach using the full potential linear augmented plane wave method are performed to investigate both the electronic and magnetic properties of the NiFe compound. Polarized spin within the framework of the ferromagnetic state between magnetic ions is considered. Also, magnetic moments considered to lie along （001） axes are computed. The Monte Carlo simulation is used to study the magnetic properties of NiFe. The transition temperature To, hysteresis loop, coercive field and remanent magnetization of the NiFe compound are obtained using the Monte Carlo simulation.
