Publications

1999
Waghmare UV, Kaxiras E, V.Bulatov, Duesbery MS. 331 slip on (013) planes in molybdenum disilicide. Phil. Mag. A. 1999;79 :655.
Broughton JQ, Bernstein N, Kaxiras E, Abraham FF. Concurrent coupling of length scales: methodology and application. Phys. Rev. B. 1999;60 :2391.
Theodorou G, Tsegas G, Kelires PC, Kaxiras E. Electronic and optical properties of Si_(1-x)C_x alloys. Phys. Rev. B. 1999;60 :11494.
Alfonso DR, Wu S-Y, Jayanthi CS, Kaxiras E. Linking chemical reactivity, magic numbers, and local electronic properties of clusters. Phys. Rev. B. 1999;59 :7745.
Pederson MR, Porezag DV, Patton DC, Kaxiras E. Metal-coated fullerenes: electronic, geometrical and vibrational properties ofC60-M62 (M=Ti and V). Chem. Phys. Lett. 1999;303 :373.
Chen M, Clark PG, Jr., Mueller T, Friend CM, Kaxiras E. Resolving discrepancies between LEED and STM through ab initio calculations: Surface structure and bonding of sulfur on Mo(110). Phys. Rev. B. 1999;60 :11783.
Modine NA, Kaxiras E. Theory of the (3 x 2) reconstruction of the GaAs(001) surface. Mat. Sci. and Engin. B. 1999;67 :1.
1998
Bernstein N, Aziz MJ, Kaxiras E. Amorphous-crystal interface in silicon: a tight-binding simulation. Phys. Rev. B. 1998;58 :4579.
Cho K, Kaxiras E. Diffusion of adsorbate atoms on the reconstructed Si(111) surface. Surf. Sci. Lett. 1998;396.
Waghmare UV, Kaxiras E, V.Bulatov, Duesbery MS. Effects of alloying on the ductility of MoSi_2 single crystalsfrom first-principles calculations. Modeling and Simulation in Materials Science and Engineering. 1998;6 :483.
DeKoning M, Antonelli A, Bazant MZ, Kaxiras E, Justo JF. Finite-temperature molecular-dynamics study of unstable stacking fault free energies in silicon. Phys. Rev. B. 1998;58 :12555.
Justo JF, Bazant MZ, Kaxiras E, Bulatov VV, Yip S. Interatomic potential for silicon defects and disordered phases. Phys. Rev. B. 1998;58 :2539.
Kelires PC, Kaxiras E. Substitutional carbon impurities in thin silicon films: equilibrium structure and properties. J. Vac. Sci. Technol. B. 1998;16 :1687.
Bernstein N, Aziz MJ, Kaxiras E. Atomistic features of the amorphous-crystal interface in silicon. J. of Computer Aided Materials Design. 1998;5 :55.
Chen M, Waghmare UV, Friend CM, Kaxiras E. A density functional study of clean and hydrogen-covered MoO_3(010):electronic structure and lattice relaxation. J. Chem. Phys. 1998;109 :6854.
Smith GS, Modine NA, Waghmare UV, Kaxiras E. First-principles study of static nano-scale friction betweenMoO_3 and MoS_2. J. of Computer Aided Materials Design. 1998;5 :61.
Abraham FF, Broughton JQ, Bernstein N, Kaxiras E. Spanning the continuum to quantum length scales in a dynamic simulation of brittle fracture. Europhys. Lett. 1998;44 :783.
Abraham FF, Broughton JQ, Bernstein N, Kaxiras E. Spanning the length scales in dynamic simulation. Computers in Physics. 1998;12 :538.
Antonelli A, Kaxiras E, Chadi DJ. Vacancy in silicon revisited: structure and pressure effects. Phys. Rev. Lett. 1998;81 :2088.
1997
Modine NA, Zumbach G, Kaxiras E. Adaptive coordinate real-space electronic structure calculations for atoms, molecules and solids. Phys. Rev. B. 1997;55 :10289.

Pages