Optical absorption study by ab initio downfolding approach: Application to GaAs

Kazuma Nakamura*, Yoshihide Yoshimoto, Ryotaro Arita, Shinji Tsuneyuki, Masatoshi Imada


研究成果: Article査読

15 被引用数 (Scopus)


We examine whether the essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an ab initio downfolding scheme. A global electronic structure is first calculated by ab initio density-functional calculations with the generalized gradient approximation. With the help of constrained density-functional theory, the low-energy effective Hamiltonian for bands near the Fermi level is constructed by the downfolding procedure in the basis of maximally localized Wannier functions. The excited states of this low-energy effective Hamiltonian ascribed to an extended Hubbard model are calculated by using a low-energy solver. As the solver, we employ the Hartree-Fock approximation supplemented by the single-excitation configuration-interaction method considering electron-hole interactions. The present three-stage method is applied to GaAs, where eight bands are retained in the effective model after the downfolding. The resulting spectra well reproduce the experimental results, which indicate that our downfolding scheme offers a satisfactory framework of the electronic-structure calculation, particularly for the excitations and dynamics as well as for the ground state.

ジャーナルPhysical Review B - Condensed Matter and Materials Physics
出版ステータスPublished - 2008 5月 29

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学


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