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Unfolding method for the first-principles LCAO electronic structure calculations
Chi-Cheng Lee, Yukiko Yamada-Takamura, Taisuke Ozaki
Unfolding the band structure of a supercell to a normal cell enables us to investigate how symmetry breakers such as surfaces and impurities perturb the band structure of the norma…
Magnetic softness in iron-based superconductors
Wei-Guo Yin, Chi-Cheng Lee, Wei Ku
We examine the relevance of several major material-dependent parameters to the magnetic softness in iron-base superconductors by first-principles electronic structure analysis of t…
First-principles method of propagation of tightly bound excitons: exciton band structure of LiF and verification with inelastic x-ray scattering
Chi-Cheng Lee, Xiaoqian M. Chen, Yu Gan +4
We propose a simple first-principles method to describe propagation of tightly bound excitons. By viewing the exciton as a composite object (an effective Frenkel exciton in Wannier…