The Electronic Structure and the Chemical Bonding in NiO and La2NiO4 Crystals. A Comparison with CuO and La2CuO4
作者： J. Choisnet , R. A. Evarestov , I. I. Tupitsin , V. A. Veryazov
关键词:
摘要: Modelling from quantum chemical data of the bonding in NiO and La2NiO4 crystals comparatively to CuO La2CuO4, is proposed. The increase ionicity degree Ni(II)–O comparison with Cu(II)‐O observed. covalency low equally distributed equatorial plane apical direction NiO6 octahedra La2NiO4. As a supplementary data, which common La2CuO4 La2NiO4, La(III)–O plays an important role increasing overall covalent character oxygen triggering further elongation MO6 octahedra. (Less)
harvard.edu
spbu.ru
sci-hub.se 参考文章(32)
A. Rabenau, P. Eckerlin, Die K2NiF4-Struktur beim La2NiO4 Acta Crystallographica. ,vol. 11, pp. 304- 306 ,(1958) , 10.1107/S0365110X58000785
Per-Olov Löwdin, On the Nonorthogonality Problem Advances in Quantum Chemistry. ,vol. 5, pp. 185- 199 ,(1970) , 10.1016/S0065-3276(08)60339-1
G W Guo, W M Temmerman, Electronic structure and magnetism in La2NiO4 Journal of Physics C: Solid State Physics. ,vol. 21, ,(1988) , 10.1088/0022-3719/21/22/006
H. Eisaki, S. Uchida, T. Mizokawa, H. Namatame, A. Fujimori, J. van Elp, P. Kuiper, G. A. Sawatzky, S. Hosoya, H. Katayama-Yoshida, Electronic structure of La2-xSrxNiO4 studied by photoemission and inverse-photoemission spectroscopy. Physical Review B. ,vol. 45, pp. 12513- 12521 ,(1992) , 10.1103/PHYSREVB.45.12513
G. A. Sawatzky, J. W. Allen, Magnitude and Origin of the Band Gap in NiO Physical Review Letters. ,vol. 53, pp. 2339- 2342 ,(1984) , 10.1103/PHYSREVLETT.53.2339
Key Taeck Park, Kiyoyuki Terakura, Tamio Oguchi, Akira Yanase, Minoru Ikeda, Implications of Band-Structure Calculations for High- T c Related Oxides Journal of the Physical Society of Japan. ,vol. 57, pp. 3445- 3456 ,(1988) , 10.1143/JPSJ.57.3445
J. Choisnet, J.M. Bassat, H. Pilliere, P. Odier, M. Leblanc, A re-investigation of the crystal structure of La2NiO4:Non stoichiometry and “LaO” layers Solid State Communications. ,vol. 66, pp. 1245- 1249 ,(1988) , 10.1016/0038-1098(88)90044-0
T. Ido, K. Magoshi, H. Eisaki, S. Uchida, Optical study of theLa2−xSrxNiO4system: Effect of hole doping on the electronic structure of theNiO2plane Physical Review B. ,vol. 44, pp. 12094- 12097 ,(1991) , 10.1103/PHYSREVB.44.12094
R. A. Evarestov, V. A. Veryazov, Quantum-chemical definition of the atomic valence in molecules and crystals Theoretical Chemistry Accounts. ,vol. 81, pp. 95- 103 ,(1991) , 10.1007/BF01113380
J.M. Longo, P.M. Raccah, The structure of La2CuO4 and LaSrVO4 Journal of Solid State Chemistry. ,vol. 6, pp. 526- 531 ,(1973) , 10.1016/S0022-4596(73)80010-6