The electronic structure of NdFe 10 M 2(M=Ti, V, Cr, Mn, Mo, W) compounds were obtained by the linear muffin tin orbit(LMTO) method, and the micro magnetic properties were examined through the total density of ...The electronic structure of NdFe 10 M 2(M=Ti, V, Cr, Mn, Mo, W) compounds were obtained by the linear muffin tin orbit(LMTO) method, and the micro magnetic properties were examined through the total density of state(TDOS) and the local density of state(DOS). The results suggest that there are two mechanisms which compete with each other and are responsible for variations in magnetic moments of NdFe 10 M 2 with intertitial N(or C) atoms, and the volume expansion leads to the enhancement of Fe Fe exchange interaction at 8i and 8f site, with the result that the magnetic moments at both sites increase. Meanwhile, the magnetic moments at 8j site decrease owing to the hybridization between 3d(Fe) and 2p(N or C) orbits.展开更多
The structural and the electronic properties of the ternary SrxCa1-xS, BaxCa1-xS and BaxSr1-xS alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functiona...The structural and the electronic properties of the ternary SrxCa1-xS, BaxCa1-xS and BaxSr1-xS alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both local density approximation (LDA) and generalized gradient approximation (GGA). The calculated equilibrium lattice constants and bulk modulus are compared with previous results. The concentration dependence of the electronic band structure and the direct and indirect band gaps are investigated. Using the approach of Zunger and co-workers, the microscopic origins of the band gap bowing are investigated also. A reason is found from the comparison of our results with other theoretical calculations.展开更多
The structural and electronic properties of the ternary CuxAg1–xI, alloy have been calculated, using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both the l...The structural and electronic properties of the ternary CuxAg1–xI, alloy have been calculated, using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both the local density approximation and the generalized gradient approximation (GGA). The equilibrium lattice constants and the bulk modulus are compared with previous theoretical calculations. The concentration dependence of the electronic band structure and the direct-indirect band gaps is also investigated. Using the approach of Zunger and co-workers the microscopic origins of the gap bowing were also explained.展开更多
文摘The electronic structure of NdFe 10 M 2(M=Ti, V, Cr, Mn, Mo, W) compounds were obtained by the linear muffin tin orbit(LMTO) method, and the micro magnetic properties were examined through the total density of state(TDOS) and the local density of state(DOS). The results suggest that there are two mechanisms which compete with each other and are responsible for variations in magnetic moments of NdFe 10 M 2 with intertitial N(or C) atoms, and the volume expansion leads to the enhancement of Fe Fe exchange interaction at 8i and 8f site, with the result that the magnetic moments at both sites increase. Meanwhile, the magnetic moments at 8j site decrease owing to the hybridization between 3d(Fe) and 2p(N or C) orbits.
文摘The structural and the electronic properties of the ternary SrxCa1-xS, BaxCa1-xS and BaxSr1-xS alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both local density approximation (LDA) and generalized gradient approximation (GGA). The calculated equilibrium lattice constants and bulk modulus are compared with previous results. The concentration dependence of the electronic band structure and the direct and indirect band gaps are investigated. Using the approach of Zunger and co-workers, the microscopic origins of the band gap bowing are investigated also. A reason is found from the comparison of our results with other theoretical calculations.
文摘The structural and electronic properties of the ternary CuxAg1–xI, alloy have been calculated, using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both the local density approximation and the generalized gradient approximation (GGA). The equilibrium lattice constants and the bulk modulus are compared with previous theoretical calculations. The concentration dependence of the electronic band structure and the direct-indirect band gaps is also investigated. Using the approach of Zunger and co-workers the microscopic origins of the gap bowing were also explained.
