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PUBLICATIONS

I. Review Articles
II. Papers in Research Journals


I. REVIEW ARTICLES

  1. "Overview of Multiscale Simulations of Materials" , G. Lu and E.Kaxiras, Handbook of Theoretical and Computational Nanothechnology , Vol. X, pp. 1-33, edited by M. Rieth and W. Schommers (American Scientific Publishers, 2005).
    Full article (pdf)
  1. "Introduction: Atomistic Nature of Materials", E. Kaxiras and S. Yip, Handbook of Materials Modeling, edited by S. Yip, pp. 451-458 (Springer, Netherlands, 2005).
  1. "The surfactant effect in semiconductor thin film growth", D. Kandel and E. Kaxiras, Solid State Physics, edited by H. Ehrenreich and F. Spaepen, Vol. 54, pp.219-262 (Academic Press, San Diego, 2000).
    Full article (pdf)
  1. "Simulation of Semiconductor Growth Mechanisms in the Presence of Adsorbate Layers", E. Kaxiras, Computational Materials Science, edited by C.Y. Fong (World Scientific, Singapore, 1997).
  1. "Structure and properties of covalently bonded Si clusters", E. Kaxiras, Cluster Assembled Materials, edited by K. Sattler, Materials Science Forum Vol. 232, pp.67-86 (1996).
    Full article (pdf)

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II. PAPERS IN RESEARCH JOURNALS
2007 2006 2005
2004 2003 2002 2001 2000 1999 1998 1997 1996 1995
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    2007
    1. "Water wettability of close-packed metal surfaces" , S. Meng, E. Kaxiras and Z. Zhang, J. Chem. Phys. 127, 244710 (2007).
      Full article (pdf)
    1. "Exploring DNA translocation trough a nanopore via a multiscale lattice-Boltzmann molecular-dynamics methodology " , S. Melchionna, M. Fyta, E. Kaxiras and S. Succi, Int. J. of Mod. Phys. C 18, 685-692 (2007).
      Full article (pdf)
    1. "Structure of incommensurate gold sulfide monolayer on Au(111) " , S.Y. Quek, M.M. Biener, J. Biener, J. Bhattacharjee, C.M. Friend, U.V. Waghmare and E. Kaxiras, J. Chem. Phys. 127, 104704 (2007).
      Abstract Full article (pdf)
    1. "Multiscale model of electronic behavior and localization in stretched dry DNA " , R.L. Barnett, P. Maragakis, A. Turner, M. Fyta and E. Kaxiras, J. Mater. Sci. 42, 8894-8903 (2007).
      Abstract Full article (pdf)
    1. "Diamond stabilization of ice multilayers at human body temperature " , A. Wissner-Gross and E. Kaxiras, Phys. Rev. E 76, 020501 (2007).
      Abstract Full article (pdf)
    1. "Semiconducting cyanide-transition-metal nanotubes " , Y. Mo and E. Kaxiras, Small 3, 1253-1258 (2007).
      Abstract Full article (pdf)
    1. "Determination of DNA-base orientation on carbon nanotubes through directional optical absorbance" , Sh. Meng, W.L. Wang, P. Maragakis and E. Kaxiras, Nano Lett. 7, 2312-2316 (2007).
      Abstract Full article (pdf)
    1. "Metal-diboride nanotubes as high-capacity hydrogen storage media" , Sh. Meng, E. Kaxiras and Z. Zhang, Nano Lett. 7, 663-667 (2007).
      Abstract Full article (pdf)
    1. "Negative differential resistance in transport through organic molecules on silicon" , S.Y. Quek, J.B. Neaton, M.S. Hybertsen, E. Kaxiras and S.G. Louie, Phys. Rev. Lett. 98, 066807 (2007).
      Abstract Full article (pdf)
    1. "DNA nucleoside interaction and identification with carbon nanotubes" , Sh. Meng, P. Maragakis, C. Papaloukas and E. Kaxiras, Nano Lett. 7, 45-50 (2007).
      Abstract Full article (pdf)
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    2006
    1. "Multiscale coupling of molecular dynamics and hydrodynamics: Application to DNA translocation through a nanopore" , M.G. Fyta, S. Melchionna, E. Kaxiras and S. Succi, Multiscale Modeling and Simulation 5, 1156-1173 (2006).
      Abstract Full article (pdf)
    1. "Schottky barrier formation at a carbon nanotube-metal junction" , W.G. Zhu and E. Kaxiras, Appl. Phys. Lett. 89, 243107 (2006).
      Abstract Full article (pdf)
    1. "Structural model of eumelanin " , E. Kaxiras, A. Tsolakidis, G. Zonios and Sh. Meng Phys. Rev. Lett. 97, 218102 (2006).
      Abstract Full article (pdf)
    1. "Active role of buried ultrathin oxide layers in adsorption of O_2 on Au films" , S.Y. Quek, C.M. Friend and E. Kaxiras, Surf. Sci. 600, 3388-3393 (2006).
      Full article (pdf)
    1. "Rich coordination chemistry of Au adatoms in gold sulfide monolayer on Au(111)" , S.Y. Quek, M.M. Biener, J. Biener, J. Bhattacharjee, C.M. Friend, U.V. Waghmare and E. Kaxiras, J. Phys. Chem. B Letters 110, 15663-15665 (2006).
      Abstract Full article (pdf)
    1. "First-principles studies of the electronic structure of cyclopentene on Si(001): density functional theory and GW calculations" , S.Y. Quek, J.B. Neaton, M.S. Hybertsen, E. Kaxiras, S.G. Louie, Phys. Stat. Sol. B 243, 2048-2053 (2006).
      Abstract Full article (pdf)
    1. "Theory of spintronic materials" , J.R. Chelikowsky, E. Kaxiras, R.M. Wentzcovitch, Phys. Stat. Sol. B 243, 2133-2150 (2006).
      Abstract Full article (pdf)
    1. "Electronic structure of Pd-covered (10,0) carbon nanotube" , W.G. Zhu and E.Kaxiras, Phys. Stat. Sol. B 243, 2164-2169 (2006).
      Abstract Full article (pdf)
    1. "Tuning solid surfaces from hydrophobic to superhydrophilic by submonolayer surface modification" , Sh. Meng, Z. Zhang and E. Kaxiras, Phys. Rev. Lett. 97, 036107 (2006).
      Abstract Full article (pdf)
    1. "The nature of contact between Pd leads and semiconducing carbon nanotubes" , W.G. Zhu and E.Kaxiras, Nano Lett. 6, 1415-1419 (2006).
      Abstract Full article (pdf)
    1. "Formation of monatomic Fe chains on vicinal Cu(111) surfaces: An atomistic view" , J.D. Guo, Y. Mo, E.Kaxiras, Z. Zhang, H.H. Weitering, Phys. Rev. B 73, 193405 (2006).
      Abstract Full article (pdf)
    1. "Embedded atom method potentials employing a faithful density representation" , P. Mitev, G.A. Evangelakis, and E.Kaxiras, Modelling Simul. Mater. Sci. Eng. 14, 721 (2006).
      Abstract Full article (pdf) CORRIGENDUM (pdf)
    1. "From electrons to finite elements: A concurrent multiscale approach for metals" , G. Lu, E. Tadmor, and E.Kaxiras, Phys. Rev. B 73, 024108 (2005).
      Abstract Full article (pdf)
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    2005
    1. "Orbital-free density functional theory applied to NaAlH4" , T.J. Frankcombe, G.J. Kroes, N.I. Choly, and E.Kaxiras, J. Phys. Chem. B 109, 16554-16562 (2005).
      Abstract Full article (pdf)
    1. "Superconducting and charge-density wave instabilities in ultrasmall-radius carbon nanotubes" , R. Barnett, E. Demler and E.Kaxiras, Solid State Comm. 135, 335-339 (2005).
      Abstract Full article (pdf)
    1. "Carbon nanotube interaction with DNA" , G. Lu, P. Maragakis and E.Kaxiras, NanoLett. 5, 897-900 (2005).
      Abstract Full article (pdf)
    1. "Multiscale simulations in simple metals: A density-functional-based methodology" , N. Choly, G. Lu, W. E and E.Kaxiras, Phys. Rev. B 71, 094101 (2005).
      Abstract Full article (pdf)
    1. "Hydrogen embrittlement of aluminum: The crucial role of vacancies", G. Lu and E. Kaxiras, Phys. Rev. Lett. 94 (15) 155501 (2005).
      Abstract Full article (pdf)
    1. "Kinetic pathway for the formation of Fe nanowires on stepped Cu(111) surfaces", Y. Mo, K. Varga, E. Kaxiras and Z. Zhang, Phys. Rev. Lett. 94 (15) 155503 (2005).
      Abstract Full article (pdf)
    1. "A TDDFT study of the optical response of DNA bases, base pairs and their tautomers in the gas phase", A. Tsolakidis and E. Kaxiras, J. Phys. Chem. A 109 (10) 2373-2380 (2005).
      Abstract Full article (pdf)
    1. "Tuning electronic properties of novel metal oxide nanocrystals using interface interactions: MoO3 monolayers on Au(111)", S.Y. Quek, M.M. Biener, J. Biener, C.M. Friend and E. Kaxiras, Surface Sci. Lett. 577, L71-L77 (2005).
      Abstract Full article (pdf)
    1. "Electron-phonon interaction in ultrasmall-radius carbon nanotubes", R. Barnett, E. Demler and E.Kaxiras, Phys. Rev. B 71, 035429 (2005).
      Abstract Full article (pdf)
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    2004
    1. "Sulfur point defects in crystalline and amorphous silicon", Y. Mo, M.Z. Bazant and E.Kaxiras, Phys. Rev. B 70, 205210 (2004).
      Abstract Full article (pdf)
    1. "Contrasting Growth Modes of Mn on Ge(100) and Ge(111) Surfaces: Subsurface Segregation versus Intermixing", W.G. Zhu, H.H. Weitering, E.G. Wang, E. Kaxiras, and Z. Zhang, Phys. Rev. Lett. 93, 126102 (2004).
      Abstract Full article (pdf)
    1. "Modeling of the carbon-rich c(4x4) reconstruction on Si(100)", I.N. Remediakis, C. Guedj, P.C. Kelires, D. Grutzmacher, and E. Kaxiras, Surface Science 554 (2-3): 90-102 (2004).
      Abstract Full article (pdf)
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    2003
    1. "Modeling Zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis", M. Elstner, Q. Cui, P. Munih, E. Kaxiras, Th. Frauenheim, M. Karplus, J. Comput. Chem. 24 (5), 565-581 (2003).
      Abstract Full article (pdf)
    1. "Dinitrosyl formation as an intermediate stage of the reduction of NO in the presence of MoO3", I.N. Remediakis, E. Kaxiras, M. Chen and C.M. Friend, J. Chem. Phys. 118 (13), 6046-6051 (2003).
      Abstract Full article (pdf)
    1. "Fast method for force computations in electronic structure calculations", N. Choly and E. Kaxiras, Phys. Rev. B 67, 155101 (2003).
      Abstract Full article (pdf)
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    2002
    1. "Electronic structure of overstretched DNA", P. Maragakis, R.L. Barnett, E. Kaxiras, M. Elstner and Th. Frauenheim, Phys. Rev. B 66, 241104 (2002).
      Full article (pdf)
    1. "Adaptive nudged elastic band approach for transition state calculations", P. Maragakis, S. Andreev, Y. Brumer, D.R. Reichman, E. Kaxiras, J. Chem. Phys. 117, 4651 (2002).
      Full article (pdf)
    1. "Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies", D. Margetis, E. Kaxiras, M. Elstner, Th. Frauenheim, M. Riad Manaa, J. Chem. Phys. 117, 788 (2002).
      Full article (pdf)
    1. "Kinetic energy density functionals for non-periodic systems", N. Choly, E. Kaxiras, Solid State Comm. 121, 281 (2002).
      Full article (pdf)
    1. "A lattice Boltzmann study of reactive microflows", A. Gabrielli, S. Succi, E. Kaxiras, Comp. Phys. Comm. 147, 516 (2002).
      Full article (pdf)
    1. "Lattice Boltzmann simulation of reactive microflows over catalytic surfaces", S. Succi, G. Smith and E. Kaxiras, J. Stat. Phys. 107, 343 (2002).
      Full article (pdf)
    1. "Can vacancies lubricate dislocation motion in aluminum?", G. Lu and E. Kaxiras, Phys. Rev. Lett. 89, 105501 (2002).
      Full article (pdf)
    1. "Polarization switching in PbTiO3: an ab initio finite element simulation", E.B. Tadmor, U.V. Waghmare, G.S. Smith and E. Kaxiras, Acta Materialia 50, 2989 (2002).
      Full article (pdf)
    1. "Energetics of hydrogen impurities in aluminum and their effect on mechanical properties", G. Lu, D. Orlikowski, I. Park, O. Politano and E. Kaxiras, Phys. Rev. B 65, 064102 (2002).
      Full article (pdf)
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    2001
    1. "Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials", F. Starost, K. Kim, S.C. Watson, E. Kaxiras and E.A. Carter, Phys. Rev. B 64, 235105 (2001).
      Full article (pdf)
    1. "Variational finite-difference representation of the kinetic energy operator", P. Maragakis, J. Soler and E. Kaxiras, Phys. Rev. B 64, 193101 (2001).
      Full article (pdf)
    1. "Multiscale simulation of silicon nanoindentation", G.S. Smith, E.B. Tadmor, N. Bernstein and E. Kaxiras, Acta Materialia 49, 4089 (2001).
      Full article (pdf)
    1. "Applying the lattice Boltzmann equation to multiscale fluid problems", S. Succi, O. Filippova, G. Smith and E. Kaxiras, Computing in Science and Engineering 3, 26 (2001).
      Full article (pdf)
    1. "Chemical efficiency of reactive microflows with heterogeneous catalysis: a lattice Boltzmann study", S. Succi, G. Smith, A. Gabrielli, E. Kaxiras, Europ. Phys. J.: Appl. Phys. 16, 71, (2001).
      Full article (pdf)
    1. "Quantum mechanics simulation of protein dynamics on long timescale", H. Liu, M. Elstner, E. Kaxiras, Th. Frauenheim, J. Hermans, and W. Yang, Proteins: Structure, Function and Genetics 44, 484 (2001).
      Full article (pdf)
    1. "A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method", Q. Cui, M. Elstner, E. Kaxiras, T. Frauenheim and M. Karplus, J. Phys. Chem. B 105, 569 (2001).
      Full article (pdf)
    1. "Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density- functional-theory based treatment", M. Elstner, P. Hobza, T. Frauenheim, S. Suhai and E. Kaxiras, J. Chem. Phys. 114, 5149 (2001).
      Full article (pdf)
    1. "The chemical nature of surface point defects on MoO3(010): Adsorption of hydrogen and methyl", M. Chen, C.M. Friend and E. Kaxiras, J. Am. Chem. Soc. 123, 2224 (2001).
      Full article (pdf)
    1. "Dislocation core properties of aluminum: a first-principles study", G. Lu, N. Kioussis, V.V. Bulatov and E. Kaxiras, Mat. Sci. and Engin. A 309, 142 (2001).
      Full article (pdf)
    1. "HARES: an efficient method for first-principles electronic structure calculations of complex systems", U.V. Waghmare, H. Kim, I.J. Park, N. Modine, P. Maragakis and E. Kaxiras, Computer Phys. Comm. 137, 341 (2001).
      Full article (pdf)
    1. "Hydrogen enhanced local plasticity in Aluminum: an ab-initio study", G. Lu, Q. Zhang, N. Kioussis and E. Kaxiras, Phys. Rev. Lett. 095501 (2001).
      Full article (pdf)
    1. "Thermodynamics of C incorporation in Si(100)", I.N. Remediakis, E. Kaxiras and P. Kelires, Phys. Rev. Lett. 86, 4556 (2001).
      Full article (pdf)
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    2000
    1. "A self-consistent charge density-functional based tight-binding scheme for large biomolecules", M. Elstner, Th. Fraunenheim, E. Kaxiras, G. Seifert and S. Suhai, Phys. Stat. Sol. B 217, 357 (2000).
      Full article (pdf)
    1. "Generalized stacking fault energy surface and dislocation properties of aluminum", G. Lu, N. Kioussis, V.V. Bulatov and E. Kaxiras, Phys. Rev. B 62, 3099 (2000).
      Full article (pdf)
    1. "The Peierls-Nabarro model revisited", G. Lu, N. Kioussis, V.V. Bulatov and E. Kaxiras, Phil. Mag. Lett. 80, 675 (2000).
      Full article (pdf)
    1. "Structure of III-Sb(001) growth surfaces: the role of heterodimers", W. Barvosa-Carter, A.S. Bracker, J.C. Culbetrson, B.Z. Nosko, B.V. Shanabrook, L.J. Whitman, H. Kim, N.A. Modine and E. Kaxiras, Phys. Rev. Lett. 84, 4649 (2000).
      Full article (pdf)
    1. "A density functional theory study of site-specific methyl reaction on MoO3(010): The effects of methyl coverage", M. Chen, C.M. Friend and E. Kaxiras, J. Chem. Phys. 112, 9617 (2000).
      Full article (pdf)
    1. "Energetic, vibrational and electronic properties of silicon using a nonorthogonal tight- binding model", N. Bernstein, M.J. Mehl, D.A. Papaconstantopoulos, M.Z. Bazant and E. Kaxiras, Phys. Rev. B 62, 4477 (2000); Correction, Phys. Rev. B 65, 249902 (2002).
      Full article (pdf)
    1. "Atomistic simulations of solid-phase epitaxial growth in silicon", N. Bernstein, M. J. Aziz and E. Kaxiras, Phys. Rev. B 61, 6696 (2000).
      Full article (pdf)
    1. "Modeling brittle and ductile behavior of solids from first-principles calculations", U. V. Waghmare, E. Kaxiras and M. S. Duesbery, Phys. Stat. Sol. B 217, 545 (2000).
      Full article (pdf)
    1. "Multiscale simulation of loading and electrical resistance in silicon nanoindentation", G. S. Smith, E. B. Tadmor and E. Kaxiras, Phys. Rev. Lett. 84, 1260 (2000).
      Full article (pdf)
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    1999
    1. "Theory of the (3 x 2) reconstruction of the GaAs(001) surface", N.A. Modine and E. Kaxiras, Mat. Sci. and Engin. B 67, 1 (1999).
      Full article (pdf)
    1. "Resolving discrepancies between LEED and STM through ab initio calculations: Surface structure and bonding of sulfur on Mo(110)", M. Chen, P.G. Clark, Jr., T. Mueller, C.M. Friend and E. Kaxiras, Phys. Rev. B 60, 11783 (1999).
      Full article (pdf)
    1. "Electronic and optical properties of Si1-xCx alloys", G. Theodorou, G. Tsegas, P.C. Kelires and E. Kaxiras, Phys. Rev. B 60, 11494 (1999).
      Full article (pdf)
    1. "Self-organized growth of Ge quantum dots on Si(001) substrates induced by sub- monolayer C coverages", O. Leifeld, R. Hartman, B. M"uller, E. Kaxiras, K. Kern and D. Grützmacher Nanotechnology 10, 122 (1999).
      Full article (pdf)
    1. "Concurrent coupling of length scales: methodology and application", J.Q. Broughton, N. Bernstein, E. Kaxiras and F.F. Abraham, Phys. Rev. B 60, 2391 (1999).
      Full article (pdf)
    1. "Metal-coated fullerenes: electronic, geometrical and vibrational properties of C60M62 (M=Ti and V)", M.R. Pederson, D.V. Porezag, D.C. Patton and E. Kaxiras, Chem. Phys. Lett. 303, 373 (1999).
      Full article (pdf)
    1. "Dimer pairing on the C-alloyed Si(001) surface", O. Leifeld, D. Grützmacher, B. Muller, K. Kern, E. Kaxiras and P. Kelires, Phys. Rev. Lett. 82, 972 (1999).
      Full article (pdf)
    1. "Linking chemical reactivity, magic numbers, and local electronic properties of clusters", D.R. Alfonso, S.-Y. Wu, C.S. Jayanthi and E. Kaxiras, Phys. Rev. B 59, 7745 (1999).
      Full article (pdf)
    1. "{331} slip on (013) planes in molybdenum disilicide", U.V. Waghmare, E. Kaxiras, V. Bulatov and M.S. Duesbery, Phil. Mag. A 79, 655 (1999).
      Full article (pdf)
    1. "Microalloying for ductility in molybdenum disilicide", U.V. Waghmare, V. Bulatov, E. Kaxiras, M.S. Duesbery, Mat. Sci. and Engin. A 261, 147 (1999).
      Full article (pdf)
    1. "Theory of electronic and optical properties of 3c-SiC",G. Theodorou, G. Tsegas and E. Kaxiras, J. Appl. Phys. 85, 2179 (1999).
      Full article (pdf)
    1. "Band structure calculations for semiconductors within the generalized density functional theory", I.N. Remediakis and E. Kaxiras, Phys. Rev. B 59, 5536 (1999).
      Full article (pdf)
    1. "Mixed finite element and atomistic formulation for complex crystals", E. Tadmor, G.S. Smith and E. Kaxiras, Phys. Rev. B 59, 235 (1999).
      Full article (pdf)
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    1998
    1. "Spanning the continuum to quantum length scales in a dynamic simulation of brittle fracture", F.F. Abraham, J.Q. Broughton, N. Bernstein and E. Kaxiras, Europhys. Lett. 44, 783 (1998).
      Full article (pdf)
    1. "Atomistic features of the amorphous-crystal interface in silicon", N. Bernstein, M.J. Aziz and E. Kaxiras, J. of Computer Aided Materials Design 5, 55 (1998).
      Full article (pdf)
    1. "First-principles study of static nano-scale friction between MoO3 and MoS2", G.S. Smith, N.A. Modine, U.V. Waghmare and E. Kaxiras, J. of Computer Aided Materials Design 5, 61 (1998).
      Full article (pdf)
    1. "Spanning the length scales in dynamic simulation", F.F. Abraham, J.Q. Broughton, N. Bernstein and E. Kaxiras, Computers in Physics 12, 538 (1998).
      Full article (pdf)
    1. "A density functional study of clean and hydrogen-covered α-MoO 3(010): electronic structure and lattice relaxation", M. Chen, U.V. Waghmare, C.M. Friend and E. Kaxiras, J. Chem. Phys. 109, 6854 (1998).
      Full article (pdf)
    1. "Vacancy in silicon revisited: structure and pressure effects", A. Antonelli, E. Kaxiras and D.J. Chadi, Phys. Rev. Lett. 81, 2088 (1998).
      Full article (pdf)
    1. "Finite-temperature molecular-dynamics study of unstable stacking fault free energies in silicon", M. DeKoning, A. Antonelli, M.Z. Bazant, E. Kaxiras, J.F. Justo, Phys. Rev. B 58, 12555 (1998).
      Full article (pdf)
    1. "Effects of alloying on the ductility of MoSi2 single crystals from first-principles calculations", U.V. Waghmare, E. Kaxiras, V. Bulatov and M.S. Duesbery, Modeling and Simulation in Materials Science and Engineering 6, 483 (1998).
      Full article (pdf)
    1. "Substitutional carbon impurities in thin silicon films: equilibrium structure and properties", P.C. Kelires and E. Kaxiras, J. Vac. Sci. Technol. B 16, 1687 (1998).
      Full article (pdf)
    1. "Amorphous-crystal interface in silicon: a tight-binding simulation", N. Bernstein, M.J. Aziz, E. Kaxiras, Phys. Rev. B 58, 4579 (1998).
      Full article (pdf)
    1. "Interatomic potential for silicon defects and disordered phases", J. F. Justo, M. Z. Bazant, E. Kaxiras, V. V. Bulatov, and S. Yip, Phys. Rev. B 58, 2539 (1998).
      Full article (pdf)
    1. "Diffusion of adsorbate atoms on the reconstructed Si(111) surface", K. Cho and E. Kaxiras, Surf. Sci. Lett. 396, L261 (1998).
      Full article (pdf)
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    1997
    1. "Theory of adsorption and desorption of H2 molecules on the Si(111)-(7 x 7) surface", K. Cho, E. Kaxiras and J.D. Joannopoulos, Phys. Rev. Lett. 79, 5078 (1997).
      Full article (pdf)
    1. "Surface reconstruction induced geometries of Si clusters", E. Kaxiras, Phys. Rev. B 56, 13455 (1997).
      Full article (pdf)
    1. "Non-orthogonal tight-binding Hamiltonians for defects and interfaces in silicon", N. Bernstein and E. Kaxiras, Phys. Rev. B 56, 10488 (1997).
      Full article (pdf)
    1. "Environment dependent interatomic potential for bulk silicon", M. Z. Bazant, E. Kaxiras and J. F. Justo, Phys. Rev. B 56, 8542 (1997).
      Full article (pdf)
    1. "Intermittent diffusion on the Si(111)(7 x 7) surface", K. Cho and E. Kaxiras, Europhys. Lett. 39, 287 (1997).
      Full article (pdf)
    1. "Semi-discrete variational Peierls framework for dislocation core properties", V. V. Bulatov and E. Kaxiras, Phys. Rev. Lett. 78, 4221 (1997).
      Full article (pdf)
    1. "Energetics and equilibrium properties of thin pseudomorphic Si1-xCx(100) layers in Si", P. C. Kelires and E. Kaxiras, Phys. Rev. Lett. 78, 3479 (1997).
      Full article (pdf)
    1. "Adaptive coordinate real-space electronic structure calculations for atoms, molecules and solids", N.A. Modine, G. Zumbach and E. Kaxiras, Phys. Rev. B 55, 10289 (1997).
      Full article (pdf)
    1. "Slip energy barriers in aluminium and implications for ductile versus brittle behaviour", Y. Sun and E. Kaxiras, Phil. Mag. A 75, 1117 (1997).
      Full article (pdf)
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    1996
    1. "Simulations of structural materials", E. Kaxiras and J.R. Smith, J. of Computer Aided Materials Design 3, 30 (1996).
      Full article (pdf)
    1. "Modeling of covalent bonding in solids by inversion of cohesive energy curves", M. Z. Bazant and E. Kaxiras, Phys. Rev. Lett. 77, 4370 (1996).
      Full article (pdf)
    1. "Dynamic scaling in conserved systems with coupled fields: Application to surfactant mediated growth", A. L. Barabasi and E. Kaxiras, Europhys. Lett. 36, 129 (1996).
      Full article (pdf)
    1. "Generalized stacking fault energy surfaces and dislocation properties of silicon: a first-principles theoretical study", Y. Juan and E. Kaxiras, Phil. Mag. A 74, 1367 (1996).
      Full article (pdf)
    1. "Theory of surfactant-mediated growth on semiconductor surfaces", E. Kaxiras and D. Kandel, Applied Surface Science 102, 3 (1996).
      Full article (pdf)
    1. "Review of atomistic simulations of surface diffusion and growth on semiconductors", E. Kaxiras, Computational Materials Science 6, 158 (1996).
      Full article (pdf)
    1. "Adaptive coordinate, real-space electronic-structure calculations on parallel computers", G. Zumbach, N. A. Modine and E. Kaxiras, Solid State Comm. 99, 57 (1996).
      Full article (pdf)
    1. "Ab-initio studies of diffusion and growth phenomena on semiconductor surfaces", E. Kaxiras, Surface Review and Letters 3, 1295 (1996).
      Full article (pdf)
    1. "Ledge effects on dislocation emission from a crack tip: a first-principles study for silicon", Y. Juan, Y. Sun and E. Kaxiras, Phil. Mag. Lett. 73, 233 (1996).
      Full article (pdf)
    1. "Atomistic aspects of diffusion and growth on the Si and Ge (111) surfaces", E. Kaxiras, Thin Solid Films 272, 386 (1996).
      Full article (pdf)
    1. "Variational Hilbert space truncation approach to quantum Heisenberg antiferromagnets on frustrated clusters", N. A. Modine and E. Kaxiras, Phys. Rev. B 53, 2546 (1996).
      Full article (pdf)
    1. "Free energy of the concerted-exchange mechanism for self-diffusion in silicon", A. Antonelli, S. Ismail-Beigi, E. Kaxiras and K.C. Pandey, Phys. Rev. B 53, 1310 (1996).
      Full article (pdf)
    1. "Microscopic theory of electromigration on semiconductor surfaces", D. Kandel and E. Kaxiras, Phys. Rev. Lett. 76, 1114 (1996).
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    1995
    1. "Ab initio study of hydrogen adsorption on the Si(111)-(7 x 7) surface", H. Lim, K. Cho, I. Park, J.D. Joannopoulos and E. Kaxiras, Phys. Rev. B 52, 17231 (1995).
      Full article (pdf)
    1. "Surfactant mediated crystal growth of semiconductors", D. Kandel and E. Kaxiras, Phys. Rev. Lett. 75, 2742 (1995).
      Full article (pdf)
    1. "Theoretical study of cubic structures based on fullerene carbon clusters: C28C and (C28)2", L. Zeger, Y. Juan, E. Kaxiras and A. Antonelli, Phys. Rev. B 52, 2125 (1995).
      Full article (pdf)
    1. "Submonolayer island growth with adatom exchange", A. Zangwill and E. Kaxiras, Surface Science Lett. 326, L483 (1995).
      Full article (pdf)
    1. "Use of the Generalized Gradient Approximation in pseudopotential calculations of solids", Y. Juan, E. Kaxiras and R. Gordon, Phys. Rev. B 51, 9521 (1995).
      Full article (pdf)
    1. "Atomic structure of surfactant monolayers and its role in epitaxial growth", E. Kaxiras, Mat. Sci. and Engin. B 30, 175 (1995).
      Full article (pdf)
    1. "Electronic states and charge transfer mechanisms in solid molecular hydrogen", E. Kaxiras and J. Broughton, Computational Materials Science 3, 368 (1995).
      Full article (pdf)
    1. "Atomic structure and bonding of boron-induced reconstructions on Si(001)", Y. Wang, R.J. Hamers and E. Kaxiras, Phys. Rev. Lett. 74, 403 (1995).
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    1994
    1. "Ideal crystal stability and pressure-induced phase transition in silicon", K. Mizushima, S. Yip and E. Kaxiras, Phys. Rev. B 50, 14952 (1994).
      Full article (pdf)
    1. "Bonding of endohedral atoms in small carbon fullerenes", K. Jackson, E. Kaxiras and M. R. Pederson, J. Phys. Chem. 98, 7805 (1994).
      Full article (pdf)
    1. "Theoretical study of passivated small fullerenes C24X4 (X = N, P, As) and their isoelectronic equivalents (BN)12X4", E. Kaxiras, K. Jackson and M. R. Pederson, Chem. Phys. Lett. 255, 448 (1994).
      Full article (pdf)
    1. "Energetics of large lattice strains: Application to silicon", E. Kaxiras and L. L. Boyer, Phys. Rev. B 50, 1535 (1994).
      Full article (pdf)
    1. "Orientational order in dense molecular hydrogen: A first-principles path-integral Monte Carlo calculation", E. Kaxiras and Z. Guo, Phys. Rev. B 49, 11822 (1994).
      Full article (pdf)
    1. "Adatom diffusion by orchestrated exchange on semiconductor surfaces", E. Kaxiras and J. Erlebacher, Phys. Rev. Lett. 72, 1714 (1994).
      Full article (pdf)
    1. "Electronic properties of a cluster-based solid form of carbon: C28 hyperdiamond", E. Kaxiras, L. Zeger, A. Antonelli and Y. Juan, Phys. Rev. B 49, 8446 (1994).
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    1993
    1. "Electronic states of group-IV endohedral atoms in C28", K. Jackson, E. Kaxiras and M. R. Pederson, Phys. Rev. B 48, 17556 (1993).
      Full article (pdf)
    1. "Application of gradient corrections to density functional theory of atoms and solids", Y. Juan and E. Kaxiras, Phys. Rev. B 48, 14944 (1993).
      Full article (pdf)
    1. "Compact carbon clusters with tetrahedral bonding and icosahedral symmetry", L. Zeger and E. Kaxiras, Computational Materials Science 1, 403 (1993).
      Full article (pdf)
    1. "Plastic flow in Si: a first-principles study based on magic strains", Y. Juan and E. Kaxiras, Journal of Computer-Aided Materials Design 1, 55 (1993).
      Abstract
    1. "Structural models for intermediate-sized Si clusters", E. Kaxiras and K. Jackson, Z. Phys. D 26, 346 (1993).
    1. "The shape of small Si clusters", E. Kaxiras and K. Jackson, Phys. Rev. Lett. 71, 727 (1993).
      Full article (pdf)
    1. "Free-energies of generalized stacking faults in Si and implications for the brittle-ductile transition", E. Kaxiras and M. S. Duesbery, Phys. Rev. Lett. 70, 3752 (1993).
      Full article (pdf)
    1. "A new model for icosahedral carbon clusters and the structure of collapsed fullerite", L. Zeger and E. Kaxiras, Phys. Rev. Lett. 70, 2920 (1993).
      Full article (pdf)
    1. "Symmetry and stability of solitary dimer rows on Si(100)", P. Bedrossian and E. Kaxiras, Phys. Rev. Lett. 70, 2589 (1993).
      Full article (pdf)
    1. "Interplay of strain and chemical bonding in surfactant monolayers", E. Kaxiras, Europhys. Lett. 21, 685 (1993).
      Full article (pdf)
    1. "Contribution of concerted exchange to the entropy of self-diffusion in Si", E. Kaxiras and K. C. Pandey, Phys. Rev. B 47, 1659 (1993).
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    1992
    1. "Exploring the structure of solids through magic strains: prediction of a new metallic phase of Si", E. Kaxiras and L.L. Boyer, Modeling and Simulation in Materials Science and Engineering 1, 91 (1992).
      Full article (pdf)
    1. "Theoretical modeling of heteroepitaxial growth initiation", E. Kaxiras, O.L. Alerhand, J. Wang, and J.D. Joannopoulos, Mat. Sci. and Engin. B 14, 245 (1992).
      Full article (pdf)
    1. "Energetics of ordered structures in molecular hydrogen", E. Kaxiras and J.Q. Broughton, Europhys. Lett. 17,151 (1992).
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    1991
    1. "Onset of metallization and related transitions in solid hydrogen", E. Kaxiras, J.Q. Broughton and R.J. Hemley, Phys. Rev. Lett. 67, 1138 (1991).
      Full article (pdf)
    1. "Localized adatom vibrations in Si clusters", J.L. Feldman, E. Kaxiras, and X.-P. Li, Phys. Rev. B 44, 8334 (1991).
      Full article (pdf)
    1. "Adsorption of As on stepped Si(100): resolution of the sublattice-orientation dilemma", O.L. Alerhand, J. Wang, J.D. Joannopoulos, E. Kaxiras, and R.S. Becker, Phys. Rev. B 44, 6534 (1991).
      Full article (pdf)
    1. "A new low-energy crystal structure for silicon", L.L. Boyer, E. Kaxiras, J.L. Feldman, J.Q. Broughton, and M.J. Mehl, Phys. Rev. Lett. 67, 715 (1991).
      Full article (pdf)
    1. "Growth of GaAs overlayers on vicinal Si(100) surfaces", O.L. Alerhand, J. Wang, J.D. Joannopoulos, and E. Kaxiras, J. Vac. Sci. Technol. A9, 2423 (1991).
      Full article (pdf)
    1. "Kaxiras replies (to Comment on structure of Si clusters)", E. Kaxiras, Phys. Rev. Lett. 66, 2687 (1991).
      Full article (pdf)
    1. "Semiconductor surface restoration by valence mending adsorbates: application to Si(111):S and Se", E. Kaxiras, Phys. Rev. B 43, 6824 (1991).
      Full article (pdf)
    1. "Entropy calculation beyond the harmonic approximation: application to diffusion by concerted exchange in Si", K.C. Pandey and E. Kaxiras, Phys. Rev. Lett. 66, 915 (1991).
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    1990
    1. "Thermodynamic and kinetic aspects of GaAs growth on Si(100)", E. Kaxiras, O.L. Alerhand, J.D. Joannopoulos, and G.W. Turner, Superlattices and Microstructures 8, 229 (1990).
      Full article (pdf)
    1. "Evidence for trimer reconstruction of Si(111) √3x√3-Sb: scanning tunneling microscopy and first-principles theory", P. Martensson, G. Meyer, N.M. Amer, E. Kaxiras, and K.C. Pandey, Phys. Rev. B 42, 7230 (1990).
      Full article (pdf)
    1. "Adsorption of boron on Si(111): physics, chemistry, and atomic-scale electronic devices", Ph. Avouris, I.-W. Lyo, F. Boszo, and E. Kaxiras, J. Vac. Sci. Technol. A8, 3405 (1990).
      Full article (pdf)
    1. "Effect of surface reconstruction on stability and reactivity of Si clusters", E. Kaxiras," Phys. Rev. Lett. 64, 551 (1990).
      Full article (pdf)
    1. "Electronic states due to surface doping: Si(111)√3x√3-B", E. Kaxiras, K.C. Pandey, F.J. Himpsel, and R.M. Tromp, Phys. Rev. B 41, 1262 (1990).
      Full article (pdf)
    1. "Optimized pseudopotentials", A.M. Rappe, K.M. Rabe, E. Kaxiras, and J.D. Joanno- poulos, Phys. Rev. B 41, 1227 (1990).
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    1989
    1. "Structural model for a covalently bonded Si45 cluster", E. Kaxiras, Chem. Phys. Lett. 163, 323 (1989).
      Full article (pdf)
    1. "Scanning-tunneling microscopy and first-principles theory of the Sn/GaAs (110) surface", C.K. Shih, E. Kaxiras, R.M. Feenstra, and K.C. Pandey, Phys. Rev. B 40, 10044 (1989).
      Full article (pdf)
    1. "On the possibility of two-dimensional growth of GaAs on atomically flat Si(100) surfaces", E. Kaxiras and J.D. Joannopoulos, Surf. Sci. 224, 515 (1989).
      Full article (pdf)
    1. "Isolated As antisite in GaAs: possibility of the EL2 defect", E. Kaxiras and K.C. Pandey, Phys. Rev. B 40, 8020 (1989).
      Full article (pdf)
    1. "Adsorption of B on Si(111): Its effect on surface electronic states and reconstruction", I.-W. Lyo, E. Kaxiras, and Ph. Avouris, Phys. Rev. Lett. 63, 1261 (1989).
      Full article (pdf)
    1. "Surfactants in epitaxial growth", M. Copel, M.C. Reuter, E. Kaxiras, and R.M. Tromp, Phys. Rev. Lett. 63, 632 (1989).
      Full article (pdf)
    1. "Model of epitaxial growth of GaAs on Si(100) - nucleation at surface steps", O.L. Alerhand, E. Kaxiras, J.D. Joannopoulos, and G.W. Turner, J. Vac. Sci. Technol. B7, 695 (1989).
      Full article (pdf)
    1. "Reply to Comment on ‘Ground state of the strong-coupling Hubbard Hamiltonian: A numerical diagonalization study’", E. Kaxiras and E. Manousakis, Phys. Rev. B 40, 2596 (1989).
      Full article (pdf)
    1. "Microscopic model of heteroepitaxy of GaAs on Si(100)", E. Kaxiras, O.L. Alerhand, J.D. Joannopoulos, and G.W. Turner, Phys. Rev. Lett. 62, 2484 (1989).
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    1988
    1. "New classical potential for accurate simulation of atomic processes in Si", E. Kaxiras and K.C. Pandey, Phys. Rev. B 38, 12736 (1988).
      Full article (pdf)
    1. "Energetics of defects and diffusion mechanisms in graphite", E. Kaxiras and K.C. Pandey, Phys. Rev. Lett. 61, 2693 (1988).
      Full article (pdf)
    1. "Hole dynamics in the two-dimensional strong-coupling Hubbard Hamiltonian", E. Kaxiras and E. Manousakis, Phys. Rev. B 38, 866 (1988).
      Full article (pdf)
    1. "Hydrogenation of semiconductor surfaces: Si and Ge(111)", E. Kaxiras and J.D. Joannopoulos, Phys. Rev. B 37, 8842 (1988).
      Full article (pdf)
    1. "Ground state of the strong-coupling Hubbard Hamiltonian: A numerical diagonalization study", E. Kaxiras and E. Manousakis, Phys. Rev. B 37, 656 (1988).
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    1987
    1. "Ab-initio theory of polar semiconductor surfaces: II. (2 x 2) reconstructions and related transitions on GaAs(111)", E. Kaxiras, Y. Bar-Yam, J.D. Joannopoulos, and K.C. Pandey, Phys. Rev. B 35, 9636 (1987).
      Full article (pdf)
    1. "Ab-initio theory of polar semiconductor surfaces: I. Methodology and the (2 x 2) reconstructions of GaAs(111)", E. Kaxiras, Y. Bar-Yam, J.D. Joannopoulos, and K.C. Pandey, Phys. Rev. B 35, 9625 (1987).
      Full article (pdf)

    1986
    1. "Variable stoichiometry surface reconstruction: new models for GaAs(111)2 x 2 and √19 x √19", E. Kaxiras, Y. Bar-Yam, J.D. Joannopoulos, and K.C. Pandey, Phys. Rev. Lett. 57, 106 (1986).
      Full article (pdf)
    1. "Role of chemical potentials in surface reconstruction: A new model and phase transition on GaAs(111) 2 x 2", E. Kaxiras, K.C. Pandey, Y. Bar-Yam, and J.D. Joannopoulos, Phys. Rev. Lett. 56, 2819 (1986).
      Full article (pdf)
    1. "(2 x 2) reconstructions of the {111} polar surfaces of GaAs", E. Kaxiras, Y. Bar-Yam, J.D. Joannopoulos, and K.C. Pandey, Phys. Rev. B 33, 4406 (1986).
      Full article (pdf)

    1985
    1. "Hyperon radiative decay," E. Kaxiras, E.J. Moniz, and M. Soyeur, Phys. Rev. D 32, 695 (1985).
      Full article (pdf)
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