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

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dc.creatorLeahy, C.
dc.creatorYu, M.
dc.creatorJayanthi, C. S.
dc.creatorWu, S. Y.
dc.date2004-02-21
dc.date.accessioned2026-07-07T02:56:36Z
dc.date.available2026-07-07T02:56:36Z
dc.descriptionA reliable semi-empirical Hamiltonian for materials simulations must allow electron screening and charge redistribution effects. Using the framework of linear combination of atomic orbitals (LCAO), a self-consistent and environment-dependent (SCED) Hamiltonian has been constructed for quantum mechanics based simulations of materials. This Hamiltonian contains environment-dependent multi-center interaction terms and electron-electron correlation terms that allow electron screening and charge-redistribution effects. As a case study, we have developed the SCED/LCAO Hamiltonian for silicon. The robustness of this Hamiltonian is demonstrated by scrutinizing a variety of different structures of silicon. In particular, we have studied the following: (i) the bulk phase diagrams of silicon, (ii) the structure of an intermediate-size Si71 cluster, (iii) the reconstruction of Si(100) surface, and (iv) the energy landscape for a silicon monomer adsorbed on the reconstructed Si(111)-7x7 surface. The success of the silicon SCED/LCAO Hamiltonian in the above applications, where silicon exists in a variety of different co-ordinations, is a testament to the predictive power of the scheme.
dc.description40 pages, 5 figures, 5 tables
dc.identifierhttps://arxiv.org/abs/cond-mat/0402544
dc.identifierhttp://arxiv.org/abs/cond-mat/0402544
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/23388
dc.subjectMaterials Science
dc.titleSelf-Consistent and Environment-Dependent Hamiltonians for Materials Simulations : case Studies on Silicon Structures
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