THE ELECTRONIC-STRUCTURE AND THE CHEMICAL BONDING IN NIO AND LA2NIO4 CRYSTALS - A COMPARISON WITH CUO AND LA2CUO4

Authors
CHOISNET J EVARESTOV RA TUPITSIN II VERYAZOV VA
Citation
J. Choisnet et al., THE ELECTRONIC-STRUCTURE AND THE CHEMICAL BONDING IN NIO AND LA2NIO4 CRYSTALS - A COMPARISON WITH CUO AND LA2CUO4, Physica status solidi. b, Basic research, 179(2), 1993, pp. 441-451
Citations number
43
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physica status solidi. b, Basic research → ACNP
ISSN journal
03701972
Volume
179
Issue
2
Year of publication
1993
Pages
441 - 451
Database
ISI
SICI code
0370-1972(1993)179:2<441:TEATCB>2.0.ZU;2-U
Abstract
Modelling from quantum chemical data of the chemical bonding in NiO an d La2NiO4 crystals comparatively to CuO and La2CuO4, is proposed. The increase of the ionicity degree of the Ni(II)-O bonding in comparison with Cu(II)-O bonding is observed. The covalency is low and equally di stributed in the equatorial plane and apical direction in the NiO6 oct ahedra in La2NiO4. As a supplementary data, which is common to La2CuO4 and La2NiO4, the covalency of the apical La(III)-O bonding plays an i mportant role in increasing the overall covalent character of the apic al oxygen and triggering a further elongation of MO(6) octahedra.