he nature of the stereochemically active lone pair has long been in debate.Here,by application of our recently developed orbital selective external potential (OSEP) method,we have studied the microsco
The time-dependent Lanczos method is employed to investigate the ultrafast nonequilibrium response of a one-dimensional strongly correlated system,i.e.,the half-filled extended Hubbard model,when it i
Using the first-principles molecular dynamics simulations,we demonstrate that the penetration of lithium atoms into a silicon nanowire (SiNW) self-stops once a metallic amorphous Li-Si shell forms.
At first part,I will present the G and 2D bands shift of strained bilayer graphene by Raman spectra.Our experimental results show that both G and 2D bands of PMMA-coated graphene were stiff and broad
We have studied the atomic and electronic structures of p-benzoquinone (C6H4O2) on Si(100) surface by using density functional theory calculation within a slab model.