Publications

1994
Kaxiras E, Guo Z. Orientational order in dense molecular hydrogen: A first principles path integral Monte Carlo calculation. Phys. Rev. B. 1994;49 :11822.
Jackson K, Kaxiras E, Pederson MR. Bonding of endohedral atoms in small carbon fullerenes. J. Phys. Chem. 1994;98 :7805.
Kaxiras E, Boyer LL. Energetics of large lattice strains: Application to silicon. Phys.Rev. B. 1994;50 :1535.
Mizushima K, Yip S, Kaxiras E. Ideal crystal stability and pressure-induced phase transition in silicon. Phys. Rev. B. 1994;50 :14952.
Kaxiras E, Jackson K, Pederson MR. Theoretical study of passivated small fullerenes C24-X4 (X = N, P, As) and theirisoelectronic equivalents (BN)12-X4. Chem.Phys. Lett. 1994;255 :448.
1993
Kaxiras E, Pandey KC. Contribution of concerted exchange to the entropy of self-diffusion in Si. Phys. Rev. B. 1993;47 :1659.
Kaxiras E. Interplay of strain and chemical bonding in surfactant monolayers. Europhys. Lett. 1993;21 :685.
Zeger L, Kaxiras E. A new model for icosahedral carbon clusters and the structure of collapsed fullerite. Phys. Rev. Lett. 1993;70 :2920.
Bedrossian P, Kaxiras E. Symmetry and stability of solitary dimer rows on Si(100). Phys. Rev.Lett. 1993;70 :2589.
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.

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