Publications

1993
Juan Y, Kaxiras E. Application of gradient corrections to density functional theory of atoms and solids. Phys. Rev. B. 1993;48 :14944.
Zeger L, Kaxiras E. Compact carbon clusters with tetrahedral bonding and icosahedral symmetry. Computational Materials Science. 1993;1 :403.
Jackson K, Kaxiras E, Pederson MR. Electronic states of group-IV endohedral atoms in C28. Phys. Rev. B. 1993;48 :17556.
Kaxiras E, Duesbery MS. Free-energies of generalized stacking faults in Si and implications for the brittle-ductile transition. Phys. Rev. Lett. 1993;70 :3752.
Juan Y, Kaxiras E. Plastic flow in Si: a first-principles study based on magic strains. Journal of Computer Aided Materials Design. 1993;1 :55.
Kaxiras E, Jackson K. The shape of small Si clusters. Phys. Rev. Lett. 1993;71 :727.
Kaxiras E, Jackson K, Z. Structural models for intermediate-sized Si clusters. Phys. D. 1993;26 :346.
1992
Kaxiras E, Broughton JQ. Energetics of ordered structures in molecular hydrogen. Europhys.Lett. 1992;17 :151.
Kaxiras E, Boyer LL. Exploring the structure of solids through magic strains: prediction of a new metallic phase of Si. Modeling and Simulation in Materials Science and Engineering. 1992;1 :91.
Kaxiras E, Wang OLAJ, Joannopoulos JD. Theoretical modeling of heteroepitaxial growth initiation. Mat. Sci. and Engin. B. 1992;14 :245.
1991
Pandey KC, Kaxiras E. Entropy calculation beyond the harmonic approximation: application to diffusion by concerted exchange in Si. Phys. Rev. Lett. 1991;66 :915.
Wang OLAJ, Joannopoulos JD, Kaxiras E. Growth of GaAs overlayers on vicinal Si(100) surfaces. J. Vac. Sci. Technol. 1991;A9 :2423.
Kaxiras E. Kaxiras replies (to Comment on structure of Si clusters). Phys. Rev. Lett. 1991;66 :2687.
Boyer LL, Kaxiras E, Feldman JL, Broughton JQ, Mehl MJ. A new low-energy crystal structure for silicon. Phys. Rev. Lett. 1991;67 :715.
Kaxiras E. Semiconductor surface restoration by valence mending adsorbates: application to Si(111):S and Se. Phys. Rev. B. 1991;43 :6824.
Wang OLAJ, Joannopoulos JD, Kaxiras E, Becker RS. Adsorption of As on stepped Si(100): resolution of the sublattice-orientation dilemma. Phys. Rev. B. 1991;44 :6534.
Feldman JL, Kaxiras E, Li X-P. Localized adatom vibrations in Si clusters. Phys. Rev.B. 1991;44 :8334.
Kaxiras E, Broughton JQ, R.J.Hemley. Onset of metallization and related transitions in solid hydrogen. Phys. Rev. Lett. 1991;67 :1138.
1990
Avouris P, Lyo I-W, Boszo F, Kaxiras E. Adsorption of boron on Si(111): physics, chemistry, and atomic-scale electronic devices. J. Vac. Sci. Technol. 1990;A8 :3405.
Kaxiras E. Effect of surface reconstruction on stability and reactivity of Si clusters. Phys. Rev. Lett. 1990;64 :551.

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