Publications by Year: 2000

Bernstein N, Aziz MJ, Kaxiras E. Atomistic simulations of solid-phase epitaxial growth in silicon. Phys. Rev. B. 2000;61 :6696.
Waghmare UV, Kaxiras E, Duesbery MS. Modeling brittle and ductile behavior of solids from first-principles calculations. Phys. Stat. Sol. B. 2000;217 :545.
Smith GS, Tadmor EB, Kaxiras E. Multiscale simulation of loading and electrical resistance in silicon nanoindentation. Phys. Rev. Lett. 2000;84 :1260.
Chen M, Friend CM, Kaxiras E. A density functional theory study of site-specific methyl reaction on MoO>3(010):The effects of methyl coverage. J. Chem. Phys. 2000;112 :9617.
Bernstein N, Mehl MJ, Papaconstantopoulos DA, Bazant MZ, Kaxiras E. Energetic, vibrational and electronic properties of silicon using a nonorthogonal tight-binding model. Phys. Rev. B. 2000;62 :4477.
Lu G, Kioussis N, Bulatov VV, Kaxiras E. Generalized stacking fault energy surface and dislocation properties of aluminum. Phys. Rev. B. 2000;62 :3099.
Lu G, Kioussis N, Bulatov VV, Kaxiras E. The Peierls-Nabarro model revisited. Phil. Mag. Lett. 2000;80 :675.
Elstner M, Fraunenheim T, Kaxiras E, Seifert G, Suhai S. A self-consistent charge density-functional based tight-binding scheme for large biomolecules. Phys. Stat. Sol. B. 2000;217 :357.
Barvosa-Carter W, Bracker AS, Culbetrson JC, Nosko BZ, Shanabrook BV, Whitman LJ, Kim H, Modine NA, Kaxiras E. Structure of III-Sb(001) growth surfaces: the role of heterodimers. Phys. Rev. Lett. 2000;84 :4649.