Ontology highlight
ABSTRACT:
SUBMITTER: Ovchinnikov A
PROVIDER: S-EPMC6312832 | biostudies-other | 2019 Feb
REPOSITORIES: biostudies-other
Ovchinnikov Alexander A Bobev Svilen S
Data in brief 20181216
Electronic band structures of the following compounds - Cs<sub>4</sub>Cd(As<sub>7</sub>)<sub>2</sub>, K<sub>2</sub>PdP<sub>2</sub>, K<sub>5</sub>CuAs<sub>2</sub>, Na<sub>2</sub>CuP and K<sub>3</sub>Cu<sub>3</sub>P<sub>2</sub> - 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. <i>The ...[more]