TO
1 - 25 of 4
| Creator | Title | Description | Subject | Date | ||
|---|---|---|---|---|---|---|
| 1 |
 | Liu, Feng | First-principles studies on structural properties of β-cristobalite | The structure of β-cristobalite has been studied through a first-principles total-energy minimization in the local-density approximation using a Car-Parrinello-type algorithm combined with the Vanderbilt ultrasoft pseudopotential scheme. It was found that the hypothetical ordered structure propose... | First-principles; Car-Parrinello-type algorithm | 1993-05 |
| 2 |
 | Liu, Feng | First-principles study of crystalline silica | We have investigated the structural properties of five different crystalline forms of Si02 using a first-principles approach. An ultrasoft Vanderbilt pseudopotential is generated for oxygen which enables us to use a small plane-wave cutoff of 25 Ry. The relative stability, the equation of state, an... | First-principles; Crystalline silica; Ultrasoft Vanderbilt pseudopotential | 1994-05 |
| 3 |
 | Liu, Feng | First-principles study of impurity segregation in edge dislocations in Si | Using ab initio calculations, the segregation of As, Ga, and Ge atoms in the core regions of perfect edge dislocations in Si is examined. When all nearest neighbors of an impurity are Si atoms, As favors the core site at maximum compression and has a segregation energy of 0.25 eV/atom. Ga and Ge im... | First-principles; Impurity segregation; Edge dislocations | 2000-01 |
| 4 |
 | Liu, Feng | Seeing the atomic orbital: first-principles study of the effect of tip termination on atomic force microscopy | We perform extensive first-principles calculations to simulate the topographical atomic-force-microscope image of an adatom on the Si(111)-(7 X 7) surface, demonstrating the feasibility of imaging not only the atoms but also the atomic orbitals. Our comparative study of tip terminations shows that ... | First-principles; Tip termination; Adatoms | 2003-06 |
1 - 25 of 4