RESUMO
The authors used Landau-Pekar variational method to investigate a strong-coupling singlet optical bipolaron in different configuration of quantum confinement. Numerical and analytical results showed that when configuration changes from quantum dot and wire to well, confinement shows different effect on the formation of a bipolaron. In contrast to a bipolaron in a quantum dot or wire, the binding energy of a bipolaron in a quantum well increases with increasing confinement, indicating that confinement favors bipolaron formation in a quantum well.
Assuntos
Algoritmos , Partículas Elementares , Transferência de Energia , Modelos Químicos , Teoria Quântica , Simulação por ComputadorRESUMO
Different classes of first-principle pseudopotentials are compared and various schemes for pseudopotential generation based on norm conservation are discussed in this paper. BHS (Bachelet, Hamann, and Schlüter)-scheme and V (Vanderbilt)-modifications are used to derive the KB (Kleinman and Bylander)-pseudopotentials and pseudo wave functions of bismuth. Quality test of pseudopotentials shows that no ghost states occur in the logarithmic derivatives of pseudo wave functions of Bismuth. The obtained bond length of bismuth dimer with this type of pseudopotentials is in good agreement with previous accurately calculated ab initio quantum chemical result.
