UScholar Works
 
Filters: Format Medium: "application/pdf" Collection: "ir_uspace" Subject: "First-principles calculations"
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CreatorTitleDescriptionSubjectDate
1 Liu, Feng(BAl12)Cs: a cluster-assembled solidFirst-principles calculations on the geometry and stability of AlnBm clusters have been carried out to examine the effect of size, composition, and electronic-shell filling on their relative stability. It is shown that although Al and B are both trivalent, a BAl12 cluster is more stable than an Al1...First-principles calculations; (BAl12)Cs; Cluster-assembled; AlnBm clusters1997-06
2 Liu, FengSimple generic method for predicting the effect of strain on surface diffusionWe show, by first-principles calculations, that the effect of external strain on surface diffusion is inherently correlated with the intrinsic surface stress induced by the adatom along its diffusion pathways. We demonstrate a simple generic method for a priori predicting quantitatively how an ext...Surface diffusion; First-principles calculations; Adatoms2001-11
3 Liu, FengTowards quantitative understanding of formation and stability of Ge hut islands on Si(001)We analyze Ge hut island formation on Si(001), using first-principles calculations of energies, stresses, and their strain dependence of Ge/Si(105) and Ge/Si(001) surfaces combined with continuum modeling. We give a quantitative assessment on strain stabilization of Ge(105) facets, estimate the cr...Ge hut islands; Si(001); First-principles calculations; Heteroepitaxial growth2005-05
4 Liu, FengUnique dynamic appearance of a Ge-Si Ad-dimer on Si(001)We carry out a comparative study of the energetics and dynamics of Si-Si, Ge-Ge, and Ge-Si ad-dimers on top of a dimer row in the Si(001) surface, using first-principles calculations. The dynamic appearance of a Ge-Si dimer is distinctively different from that of a Si-Si or Ge-Ge dimer, providing a ...Ge-Si Ad-dimer; Si(001); First-principles calculations; Energetics2000-12
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