A modified Xα-SCF method is proporsed for calculating atomic structure parameters of a molecule and further characterization or calculation of some other properties of a molecule could be performed based on the calcu...A modified Xα-SCF method is proporsed for calculating atomic structure parameters of a molecule and further characterization or calculation of some other properties of a molecule could be performed based on the calculated parameters.The method could be used to calculate the atomic parameters in different enviroments. Since the basic parameters as wavefunctions, radial distribution functions and scattering factors were known by the calculation, the method in fact can be extended to the calculation of various atomic structural parameters. In addition, the calculation could be carried out by a micro-computer, it is time-saving, and the calculation results are comparable with those from the ab initio method.展开更多
In recent years considerable investigations have been made on the applications of duster to simulating the calculations of solids. A general conclusion obtained is that the MO results show increasing similarity to the...In recent years considerable investigations have been made on the applications of duster to simulating the calculations of solids. A general conclusion obtained is that the MO results show increasing similarity to the electronic structure of the corresponding solid, as the size of cluster is increased. The results calculated on the duster containing about ten atoms exhibit all the main features of band structare.展开更多
The electronic structure of γ′ phase containing Mg in nickel-based superalloy is inves-tigated with SCF-X_n-SW method. Based on the model cluster presented for the strengtheningmechanism of Mg in γ′ phase, the ene...The electronic structure of γ′ phase containing Mg in nickel-based superalloy is inves-tigated with SCF-X_n-SW method. Based on the model cluster presented for the strengtheningmechanism of Mg in γ′ phase, the energy levels, the density of states, the partial, wave localdensity of states and one-electron properties such as charge distribution, have been obtained.After substituting Mg for Al, the bonding states in low energy region increase, unoccupiedstates move towards more shallow potential well and energy gap becomes larger. All these canpredict that the proper Mg makes γ′ phase more stable. The charge transfer of Mg in γ′phase benefits Mg to be dissolved in γ′ phase.展开更多
The electronic structures of TIBaCaCuO, BiSrCaCuO and XBaCuO (X = Y,Nd, DY) systems were calculated using DV-Xa method. According to the calculated results, the relationships between electronic structures and supercon...The electronic structures of TIBaCaCuO, BiSrCaCuO and XBaCuO (X = Y,Nd, DY) systems were calculated using DV-Xa method. According to the calculated results, the relationships between electronic structures and superconducting properties were studied, and some experimental facts were explained.展开更多
文摘A modified Xα-SCF method is proporsed for calculating atomic structure parameters of a molecule and further characterization or calculation of some other properties of a molecule could be performed based on the calculated parameters.The method could be used to calculate the atomic parameters in different enviroments. Since the basic parameters as wavefunctions, radial distribution functions and scattering factors were known by the calculation, the method in fact can be extended to the calculation of various atomic structural parameters. In addition, the calculation could be carried out by a micro-computer, it is time-saving, and the calculation results are comparable with those from the ab initio method.
文摘In recent years considerable investigations have been made on the applications of duster to simulating the calculations of solids. A general conclusion obtained is that the MO results show increasing similarity to the electronic structure of the corresponding solid, as the size of cluster is increased. The results calculated on the duster containing about ten atoms exhibit all the main features of band structare.
基金Project supported by the National Natural Science Foundation of China.
文摘The electronic structure of γ′ phase containing Mg in nickel-based superalloy is inves-tigated with SCF-X_n-SW method. Based on the model cluster presented for the strengtheningmechanism of Mg in γ′ phase, the energy levels, the density of states, the partial, wave localdensity of states and one-electron properties such as charge distribution, have been obtained.After substituting Mg for Al, the bonding states in low energy region increase, unoccupiedstates move towards more shallow potential well and energy gap becomes larger. All these canpredict that the proper Mg makes γ′ phase more stable. The charge transfer of Mg in γ′phase benefits Mg to be dissolved in γ′ phase.
文摘The electronic structures of TIBaCaCuO, BiSrCaCuO and XBaCuO (X = Y,Nd, DY) systems were calculated using DV-Xa method. According to the calculated results, the relationships between electronic structures and superconducting properties were studied, and some experimental facts were explained.
