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Generalization of the coupled dipole method to periodic structures
Patrick C. Chaumet, Adel Rahmani, Garnett W. Bryant
We present a generalization of the coupled dipole method to the scattering of light by arbitrary periodic structures. This new formulation of the coupled dipole method relies on th…
Structural, electronic and magnetic properties of heterofullerenes C48B12
Rui-Hua Xie, Lasse Jensen, Garnett W. Bryant +2
Bonding, electric (hyper)polarizability, vibrational and magnetic properties of heterofullerene are studied by first-principles calculations. Infrared- a…
Electron-Hole Correlations and Optical Excitonic Gaps in Quantum-Dot Quantum Wells: Tight-Binding Approach
Rui-Hua Xie, Garnett W. Bryant, Seungwon Lee +1
Electron-hole correlation in quantum-dot quantum wells (QDQW's) is investigated by incorporating Coulomb and exchange interactions into an empirical tight-binding model. Sufficient…
Electronic, vibrational and magnetic properties of a novel C_{48}N_{12} aza-fullerene
Rui-Hua Xie, Garnett W. Bryant, Vedene H. Smith
We study the structural, electronic, vibrational and magnetic properties of a novel aza-fullerene using density functional theory and restricted Hartree-…
Raman scattering in C_{60} and C_{48}N_{12} aza-fullerene: First-principles study
Rui-Hua Xie, Garnett W. Bryant, Vedene H. Smith
We carry out large scale {\sl ab initio} calculations of Raman scattering activities and Raman-active frequencies (RAFs) in aza-fullerene. The results ar…
First-principles calculations of the structural, electronic, vibrational and magnetic properties of C_{60} and C_{48}N_{12}: a comparative study
Rui-Hua Xie, Garnett W. Bryant, Lasse Jensen +2
In this work, we perform first-principles calculations of the structural, electronic, vibrational and magnetic properties of a novel azafullerene. Full g…