Publications

2001
Elstner M, Hobza P, Frauenheim T, Suhai S, Kaxiras E. Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment. J. Chem. Phys. 2001;114 :5149.
Smith GS, Tadmor EB, Bernstein N, Kaxiras E. Multiscale simulation of silicon nanoindentation. Acta Materialia. 2001;49 :4089.
Cui Q, Elstner M, Kaxiras E, Frauenheim T, Karplus M. A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method. J. Phys. Chem. B. 2001;105 :569.
Liu H, Elstner M, Kaxiras E, Frauenheim T, Hermans J, Yang W. Quantum mechanics simulation of protein dynamics on long timescale. Proteins: Structure, Function and Genetics. 2001;44 :484.
Maragakis P, Soler J, Kaxiras E. Variational finite-difference representation of the kinetic energy operator. Phys. Rev. B. 2001;64 :193101.
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.
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 [Internet]. 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.

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