We propose a combined method to eciently perform ground- and excited-state calculations for relaxed geometries using both a rst-principles approach and a classical molecular-dynamics scheme. We apply this method to calculate the ground state, the optical properties, and the electronic excitations of Ge nanoparticles embedded in a SiC matrix. Classical dynamics is used to relax the large cell system. First-principles techniques are then used to calculate the electronic structure and, in turn, the electronic excitations and optical properties. The proposed procedure is tested with data resulting from a full rst-principles scheme. Good qualitative accordance has been found between the results after the two computational paths regarding the structure, the optical properties and even the electronic excitations

Structural relaxation effects on the electronic excitations and optical properties of Ge nanocrystals embedded in a SiC matrix

CAPPELLINI, GIANCARLO;CASULA, FRANCESCO;COLOMBO, LUCIANO
2003

Abstract

We propose a combined method to eciently perform ground- and excited-state calculations for relaxed geometries using both a rst-principles approach and a classical molecular-dynamics scheme. We apply this method to calculate the ground state, the optical properties, and the electronic excitations of Ge nanoparticles embedded in a SiC matrix. Classical dynamics is used to relax the large cell system. First-principles techniques are then used to calculate the electronic structure and, in turn, the electronic excitations and optical properties. The proposed procedure is tested with data resulting from a full rst-principles scheme. Good qualitative accordance has been found between the results after the two computational paths regarding the structure, the optical properties and even the electronic excitations
electronic properties
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11584/38039
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