Publications

2000
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.
1999
Leifeld O, Hartmann R, M?ller E, Kaxiras E, Kern K, Gr?tzmacher D. Self-organized growth of Ge quantum dots on Si(001) substrates induced by sub-monolayer C coverages. Nanotechnology. 1999;10 :122. Publisher's VersionAbstract
Ge dots are grown on Si(001) substrates pre-covered with 0.05-0.1 monolayers (ML) of carbon. The C pre-deposition reduces the dot size to less than 20 nm at growth temperatures ranging from 450 to 550 ?C. In situ scanning tunnelling microscopy (STM) shows that submonolayer C-deposition locally induces c(4 ? 4) reconstruction. The reconstruction is assigned to clusters of six C atoms localized in the two topmost atomic layers in between two Si surface dimers. The non-uniform distribution of carbon together with the enhanced surface roughness give rise to the early onset of island formation at Ge coverages as low as 2.5 ML. These islands show intense photoluminescence signals at 4 K. STM and transmission electron microscopy show that the islands are irregularly shaped. No faceting is detected up to coverages of 4 ML. At 5.8 ML of Ge islands with (105) side facets and a (001) top facet are observed.
Leifeld O, Grützmacher D, Müller B, Kern K, Kaxiras E, Kelires PC. Dimer Pairing on the C-Alloyed Si(001) Surface. Phys. Rev. Lett. 1999;82 :972–975.
Remediakis IN, Kaxiras E. Band structure calculations for semiconductors within the generalized density functionaltheory. Phys. Rev. B. 1999;59 :5536.
Waghmare UV, V.Bulatov, Kaxiras E, Duesbery MS. Microalloying for ductility in molybdenum disilicide. Mat. Sci. and Engin. A. 1999;261 :147.
Tadmor E, Smith GS, Kaxiras E. Mixed finite element and atomistic formulation for complex crystals. Phys. Rev. B. 1999;59 :235.
Theodorou G, Tsegas G, Kaxiras E. Theory of electronic and optical properties of 3c-SiC. J. Appl. Phys. 1999;85 :2179.
Waghmare UV, Kaxiras E, V.Bulatov, Duesbery MS. 331 slip on (013) planes in molybdenum disilicide. Phil. Mag. A. 1999;79 :655.
Broughton JQ, Bernstein N, Kaxiras E, Abraham FF. Concurrent coupling of length scales: methodology and application. Phys. Rev. B. 1999;60 :2391.
Theodorou G, Tsegas G, Kelires PC, Kaxiras E. Electronic and optical properties of Si_(1-x)C_x alloys. Phys. Rev. B. 1999;60 :11494.
Alfonso DR, Wu S-Y, Jayanthi CS, Kaxiras E. Linking chemical reactivity, magic numbers, and local electronic properties of clusters. Phys. Rev. B. 1999;59 :7745.
Pederson MR, Porezag DV, Patton DC, Kaxiras E. Metal-coated fullerenes: electronic, geometrical and vibrational properties ofC60-M62 (M=Ti and V). Chem. Phys. Lett. 1999;303 :373.
Chen M, Clark PG, Jr., Mueller T, Friend CM, Kaxiras E. Resolving discrepancies between LEED and STM through ab initio calculations: Surface structure and bonding of sulfur on Mo(110). Phys. Rev. B. 1999;60 :11783.

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