most citedSelf-Consistent and Environment-Dependent Hamiltonians for Materials Simulations : case Studies on Silicon Structures

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cond-mat2003

Dynamics of the 7 x 7 DAS-reconstructed Silicon (111) Surface

Lei Liu, C. S. Jayanthi, Shi-Yu Wu

We studied the dynamics of the reconstructed Si (111) surface using a total-energy-vibrational-spectrum approach based on a non-orthogonal tight-binding Hamiltonian. We first estab…