caa a22 4500 463239172 CHVBK 20180405153307.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s10947-007-0163-0 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0163-0 Chemical bonding in isostructural Li-containing ternary chalcogenides [Elektronische Daten] [Yu. Basalaev, Yu. Zhuravlev, E. Kitova, A. Poplavnoi] First principle calculations were performed for the first time to study the electronic structure of LiGaTe2, LiInTe2, and LiInSe2 chalcogenides with a chalcopyrite structure. Peculiarities of chemical bonding are discussed and electron density and difference density maps are constructed for crystals and sublattices. Major information about chemical bonding in crystals is conveyed by the difference density. The chemical bond in chalcogenides is a donor-acceptor bond. Springer Science+Business Media, Inc., 2007 sublattice nationallicence difference density nationallicence local density functional nationallicence chalcopyrite nationallicence chalcogenide nationallicence chemical bond nationallicence electron density nationallicence Basalaev Yu Kemerovo State University, Russia aut Zhuravlev Yu Kemerovo State University, Russia aut Kitova E. Kemerovo State University, Russia aut Poplavnoi A. Kemerovo State University, Russia aut Journal of Structural Chemistry Springer US 48/6(2007-11-01), 1001-1005 0022-4766 48:6<1001 2007 48 10947 https://doi.org/10.1007/s10947-007-0163-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0163-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Basalaev Yu Kemerovo State University, Russia aut NATIONALLICENCE 700 1- Zhuravlev Yu Kemerovo State University, Russia aut NATIONALLICENCE 700 1- Kitova E. Kemerovo State University, Russia aut NATIONALLICENCE 700 1- Poplavnoi A. Kemerovo State University, Russia aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/6(2007-11-01), 1001-1005 0022-4766 48:6<1001 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer