Ab initio many-body calculation of excitons in solid Ne and Ar -: art. no. 035127

被引：15
|
作者：
Galamic-Mulaomerovic, S [1 ]
Patterson, CH
机构：
[1] Univ Dublin Trinity Coll, Dept Phys, Dublin 2, Ireland
[2] Univ Dublin Trinity Coll, Ctr Sci Computat, Dublin 2, Ireland
来源：
PHYSICAL REVIEW B | 2005年 / 72卷 / 03期
关键词：
D O I：
10.1103/PhysRevB.72.035127
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Absorption spectra, exciton energy levels and wave functions for solid Ne and Ar have been calculated from first principles using many-body techniques. Electronic band structures of Ne and Ar were calculated using the GW approximation. Exciton states were calculated by diagonalizing an exciton Hamiltonian, derived from the particle-hole Green function, whose equation of motion is the Bethe-Salpeter equation. Singlet and triplet exciton series up to principal quantum number n=5 for Ne and n=3 for Ar were obtained. Binding energies and longitudinal-transverse splittings of n=1 excitons are in excellent agreement with experiment. Plots of correlated electron-hole wave functions show that the electron-hole complex is delocalized over approximately 7 a.u. in solid Ar.
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页数：7
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