Data from the electronic band structures of several Zintl phases with group 15 elements and the transition metals

Electronic band structures of the following compounds – Cs(4)Cd(As(7))(2), K(2)PdP(2), K(5)CuAs(2), Na(2)CuP and K(3)Cu(3)P(2) – all computed by means of the TB-LMTO-ASA code. The calculations show that for all compounds, the bonding states are occupied, while the antibonding orbitals are vacant. Th...

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Detalles Bibliográficos
Autores principales: Ovchinnikov, Alexander, Bobev, Svilen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6312832/
https://www.ncbi.nlm.nih.gov/pubmed/30619921
http://dx.doi.org/10.1016/j.dib.2018.12.040
Descripción
Sumario:Electronic band structures of the following compounds – Cs(4)Cd(As(7))(2), K(2)PdP(2), K(5)CuAs(2), Na(2)CuP and K(3)Cu(3)P(2) – all computed by means of the TB-LMTO-ASA code. The calculations show that for all compounds, the bonding states are occupied, while the antibonding orbitals are vacant. This confirms the partitioning of the valence electrons according to the Zintl–Klemm formalism. The data is related todoi.org/10.1016/j.jssc.2018.11.029 (Ovchinnikov and Bobev, 2019) [1].

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