Li Yong-Ping

Atomic-like orbits and lanthnide contraction

The high order momentums of radial wavefunctions for 4f-series were calculated using atomic-like Gaussian basis. The lanthnide contraction and some comparisons were concluded.

Electronic Structure of Si-C Alloys

We have systematically studied the electronic structure of the ordered Si-C alloys, fourteen models were created according to the different carbon contents. The linear muffin-tin orbitals method was used to calculate their energy band informations. The functional relation of band gap upon carbon contents conflicts with the point of view of Soref [J. Appl. Phys. Lett. 56 (1990) 734], but agrees well with that of Alexanders [Phys. Rev. B 48 (1993) 2207].

Interface Electronic Structure of Ge/ZnSe( 111)

Using linear muffin-tin orbitals method with atomic sphere approximation, the interface electronic structure of Ge/ZnSe(111) has been studied. The density of states, local density of states as well as local partial density of states are presented. The interface electronic structure and the interaction characteristics between interface atoms are analyzed. The results show a significant effect of the interface atomic arrangement on the electronic structures.

Vibrational Properties Study on Canter Fractal Structure

A new system of Canter fractal models was created and studied, the density of states (DOS) as well as wavefunctions of the phonon in this kind of structure were calculated and discussed, in which it shows a new kind of branch rules for the DOS and new characteristics for the wavefunctions.