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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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
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author Ovchinnikov, Alexander
Bobev, Svilen
author_facet Ovchinnikov, Alexander
Bobev, Svilen
author_sort Ovchinnikov, Alexander
collection PubMed
description 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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spelling pubmed-63128322019-01-07 Data from the electronic band structures of several Zintl phases with group 15 elements and the transition metals Ovchinnikov, Alexander Bobev, Svilen Data Brief Chemistry 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]. Elsevier 2018-12-16 /pmc/articles/PMC6312832/ /pubmed/30619921 http://dx.doi.org/10.1016/j.dib.2018.12.040 Text en © 2018 The Authors http://creativecommons.org/licenses/by-nc-nd/4.0/ This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Chemistry
Ovchinnikov, Alexander
Bobev, Svilen
Data from the electronic band structures of several Zintl phases with group 15 elements and the transition metals
title Data from the electronic band structures of several Zintl phases with group 15 elements and the transition metals
title_full Data from the electronic band structures of several Zintl phases with group 15 elements and the transition metals
title_fullStr Data from the electronic band structures of several Zintl phases with group 15 elements and the transition metals
title_full_unstemmed Data from the electronic band structures of several Zintl phases with group 15 elements and the transition metals
title_short Data from the electronic band structures of several Zintl phases with group 15 elements and the transition metals
title_sort data from the electronic band structures of several zintl phases with group 15 elements and the transition metals
topic Chemistry
url 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
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