1999/09/15 by J. R. Trail, D. M. Bird, David M. Bird · 5 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Atom (system on chip) #Atomic physics #Charge (physics) #Charge density #Computer science #Condensed matter physics #Core (optical fiber) #Core charge #Core electron #Electron #Electron and X-Ray Spectroscopy Techniques #Electronic structure #High-pressure geophysics and materials #Local-density approximation #Physics #Plane wave #Pseudopotential #Quantum mechanics #Silicon #Valence (chemistry) #Valence electron #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.60.7875
published in Physical review. B, Condensed matter 60(11), 7875-7880 (American Physical Society) · 6 Pages, 3 figures
openalex publication_date 1999/09/15 · arxiv created 2009/09/30 · arxiv updated 2015/05/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any ab initio method for the construction of the all-electron charge density. In a recent paper [J. R. Trail and D. M. Bird, preceding paper, Phys. Rev. B 60, 7875 (1999)] a method has been developed for obtaining an accurate all-electron charge density from a first-principles pseudopotential calculation by reconstructing the core region of an atom of choice. Here this method is applied to bulk silicon, and structure factors are derived and compared with experimental and full-potential linear augmented plane-wave (FLAPW) results. We also compare with the result of assuming the core region is spherically symmetric, and with the result of constructing a charge density from the pseudo-valence-density plus frozen-core electrons. Neither of these approximations provide accurate charge densities. The aspherical reconstruction is found to be as accurate as FLAPW results, and reproduces the residual error between the FLAPW and experimental results.