Publications

1997
Kelires PC, Kaxiras E. Energetics and equilibrium properties of thin pseudomorphic Si_(1-x)C_x(100)layers in Si. Phys. Rev. Lett. 1997;78 :3479.
Cho K, Kaxiras E. Intermittent diffusion on the Si(111)(7 x 7) surface. Europhys. Lett. 1997;39 :287.
Bulatov VV, Kaxiras E. Semi-discrete variational Peierls framework for dislocation core properties. Phys. Rev. Lett. 1997;78 :4221.
Sun Y, Kaxiras E. Slip energy barriers in aluminium and implications for ductile versus brittle behaviour. Phil. Mag. A. 1997;75 :1117.
Bazant MZ, Kaxiras E, Justo JF. Environment dependent interatomic potential for bulk silicon. Phys. Rev. B. 1997;56 :8542.
Bernstein N, Kaxiras E. Non-orthogonal tight-binding Hamiltonians for defects and interfaces in silicon. Phys. Rev. B. 1997;56 :10488.
Kaxiras E. Surface reconstruction induced geometries of Si clusters. Phys. Rev. B. 1997;56 :13455.
Cho K, Kaxiras E, Joannopoulos JD. Theory of adsorption and desorption of H_2 molecules on the Si(111)-(7 x 7) surface. Phys. Rev. Lett. 1997;79 :5078.
1996
Kaxiras E. Ab-initio studies of diffusion and growthphenomena on semiconductor surfaces. Surface Review and Letters. 1996;3 :1295.
Zumbach G, Modine NA, Kaxiras E. Adaptive coordinate, real-space electronic-structure calculations on parallel computers. Solid State Comm. 1996;99 :57.
Kaxiras E. Atomistic aspects of diffusion and growth on the Si and Ge (111) surfaces. Thin Solid Films. 1996;272 :386.
Antonelli A, Ismail-Beigi S, Kaxiras E, Pandey KC. Free energy of the concerted-exchange mechanism for self-diffusion in silicon. Phys. Rev. B. 1996;53 :1310.
Juan Y, Sun Y, Kaxiras E. Ledge effects on dislocation emission from a crack tip: a first-principles study for silicon. Phil. Mag. Lett. 1996;73 :233.
Kandel D, Kaxiras E. Microscopic theory of electromigration on semiconductor surfaces. Phys. Rev. Lett. 1996;76 :1114.
Kaxiras E. Review of atomistic simulations of surface diffusion and growth on semiconductors. Computational Materials Science. 1996;6 :158.
Modine NA, Kaxiras E. Variational Hilbert space truncation approach to quantum Heisenberg antiferromagnets onfrustrated clusters. Phys. Rev. B. 1996;53 :2546.
Barabasi AL, Kaxiras E. Dynamic scaling in conserved systems with coupled fields:Application to surfactant mediated growth. Europhys. Lett. 1996;36 :129.
Juan Y, Kaxiras E. Generalized stacking fault energy surfaces and idislocation properties of silicon: a first-principlestheoretical study. Phil. Mag. A. 1996;74 :1367.
Bazant MZ, Kaxiras E. Modeling of covalent bonding in solids by inversion of cohesive energy curves. Phys. Rev. Lett. 1996;77 :4370.
Kaxiras E, Smith JR. Simulations of structural materials. J. of Computer Aided Materials Design. 1996;3 :30.

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