caa a22 4500 463239342 CHVBK 20180405153308.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s10947-007-0162-1 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0162-1 LiPN2 and NaPN2 crystals: Structural features and chemical bonding [Elektronische Daten] [Yu. Basalaev, Yu. Zhuravlev, V. Permina, A. Poplavnoi] The band structure spectra, densities of states, and valence and difference densities of LiPN2 and NaPN2 crystals were obtained by DFT self-consistent calculations using the nonlocal pseudopotentials and the localized pseudoorbital basis. Crystal-chemical analysis of these compounds shows that they occupy an intermediate position between the ideal structures of β-cristobalite and chalcopyrite, which manifests itself in the peculiarities of the electronic structure and chemical bonding. The valence band consists of three allowed subbands and differs radically from the typical valence band of chalcopyrite crystals in both subband structure and contributions of the s, p, and d atomic orbitals to the crystal orbitals. Springer Science+Business Media, Inc., 2007 chalcopyrite nationallicence local density functional nationallicence sublattice nationallicence density of states nationallicence electron density nationallicence difference density nationallicence chemical bonding nationallicence Basalaev Yu Kemerovo State University, Russia aut Zhuravlev Yu Kemerovo State University, Russia aut Permina V. Kemerovo State University, Russia aut Poplavnoi A. Kemerovo State University, Russia aut Journal of Structural Chemistry Springer US 48/6(2007-11-01), 996-1000 0022-4766 48:6<996 2007 48 10947 https://doi.org/10.1007/s10947-007-0162-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0162-1 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- Permina V. 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), 996-1000 0022-4766 48:6<996 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer