First-principles calculations by means of the full-potential linearized augmented plane wave method using the generalized gradient approximation with correlation effect correction（GGA＋U） within the framework of spi...First-principles calculations by means of the full-potential linearized augmented plane wave method using the generalized gradient approximation with correlation effect correction（GGA＋U） within the framework of spin polarized density functional theory（DFT＋U） are used to study the structural,electronic,and magnetic properties of cubic perovskite compounds RbXF3（X = Mn,V,Co,and Fe）.It is found that the calculated structural parameters,i.e.,lattice constant,bulk modulus,and its pressure derivative are in good agreement with the previous results.Our results reveal that the strong spin polarization of the 3d states of the X atoms is the origin of ferromagnetism in RbXF3.Cohesive energies and the magnetic moments of RbXF3 have also been calculated.The calculated electronic properties show the half-metallic nature of RbCoF3 and RbFeF3,making these materials suitable for spintronic applications.展开更多
The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improv...The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA ＋ U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.展开更多
文摘First-principles calculations by means of the full-potential linearized augmented plane wave method using the generalized gradient approximation with correlation effect correction（GGA＋U） within the framework of spin polarized density functional theory（DFT＋U） are used to study the structural,electronic,and magnetic properties of cubic perovskite compounds RbXF3（X = Mn,V,Co,and Fe）.It is found that the calculated structural parameters,i.e.,lattice constant,bulk modulus,and its pressure derivative are in good agreement with the previous results.Our results reveal that the strong spin polarization of the 3d states of the X atoms is the origin of ferromagnetism in RbXF3.Cohesive energies and the magnetic moments of RbXF3 have also been calculated.The calculated electronic properties show the half-metallic nature of RbCoF3 and RbFeF3,making these materials suitable for spintronic applications.
文摘The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA ＋ U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.
