2009/11/02 by Bao‐Tian Wang, Baotian Wang, Hongliang Shi +2 · 72 citations
Chemistry · Materials Science · Physics and Astronomy · #Atomic physics #Chemistry #Coulomb #Crystallography #Delocalized electron #Electron #Nuclear Materials and Properties #Physics #Quantum mechanics #Radioactive element chemistry and processing #Rare-earth and actinide compounds #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.81.045119
published in Physical Review B 81(4) (American Physical Society) · 7 pages, 6 figures
arxiv created 2009/11/02 · openalex publication_date 2010/01/20 · arxiv updated 2015/05/14 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon-dispersion curves of NpO2. The local-density approximation+U and the generalized gradient approximation+U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Np 5f electrons. By choosing the Hubbard U parameter around 4 eV, the orbital occupancy characters of Np 5f and O 2p are in good agreement with recent experiments [A. Seibert, T. Gouder, and F. Huber, J. Nucl. Mater. 389, 470 (2009)]. Comparing to our previous study of ThO2, we note that stronger covalency exists in NpO2 due to the more localization behavior of 5f electrons of Np in line with the localization-delocalization trend exhibited by the actinides series.