Cluster simulation of correlation effect in hole-doped high-temperature superconductor
作者： Mikio Eto , Riichiro Saito , Hiroshi Kamimura
DOI: 10.1016/0038-1098(89)90784-9
关键词:
摘要: Abstract Electronic states of LaCuO system are calculated from the first principles, using MCSCF-CI method and by taking CuO6 Cu2O11 clusters as a model. For it is shown that electronic very sensitive to distance between apical oxygen copper atoms, which becomes shorter with doping divalent ions. in undoped case two electrons localized dx2−y2 orbitals make anti-ferromagnetic coupling exchange integral J 1600 K. When hole doped, we show doped spends 39 % time at sites while 61 sites. This due energy gain arising direct Cu O unpaired spins results ferromagnetic spin-coupling spins.
harvard.edu
elsevier.com
sci-hub.se 参考文章(14)
J. Andzelm, E. Radzio-Andzelm, S. Huzinaga, Gaussian Basis Sets for Molecular Calculations ,(2012)
K. B. Lyons, P. A. Fleury, J. P. Remeika, A. S. Cooper, T. J. Negran, Dynamics of spin fluctuations in lanthanum cuprate. Physical Review B. ,vol. 37, pp. 2353- 2356 ,(1988) , 10.1103/PHYSREVB.37.2353
Y. GUO, J.-M. LANGLOIS, W. A. GODDARD, Electronic structure and valence-bond band structure of cuprate superconducting materials. Science. ,vol. 239, pp. 896- 899 ,(1988) , 10.1126/SCIENCE.239.4842.896
A. Fujimori, E. Takayama-Muromachi, Y. Uchida, B. Okai, Spectroscopic evidence for strongly correlated electronic states in La-Sr-Cu and Y-Ba-Cu oxides. Physical Review B. ,vol. 35, pp. 8814- 8817 ,(1987) , 10.1103/PHYSREVB.35.8814
Jaejun Yu, A. J. Freeman, J. -H. Xu, Electronically driven instabilities and superconductivity in the layered La2-xBaxCuO4 perovskites. Physical Review Letters. ,vol. 58, pp. 1035- 1037 ,(1987) , 10.1103/PHYSREVLETT.58.1035
J. B. Boyce, F. Bridges, T. Claeson, T. H. Geballe, C. W. Chu, J. M. Tarascon, X-ray-absorption studies of the high-Tc superconductors La1.8Sr0.2CuO4 and La1.8Ba0.2CuO4. Physical Review B. ,vol. 35, pp. 7203- 7206 ,(1987) , 10.1103/PHYSREVB.35.7203
L. F. Mattheiss, Electronic band properties and superconductivity in La2-yXyCuO4. Physical Review Letters. ,vol. 58, pp. 1028- 1030 ,(1987) , 10.1103/PHYSREVLETT.58.1028
Kenji Shiraishi, Atsushi Oshiyama, Nobuyuki Shima, Takashi Nakayama, Hiroshi Kamimura, Spin-polarized electronic structures of La2CuO4 Solid State Communications. ,vol. 66, pp. 629- 632 ,(1988) , 10.1016/0038-1098(88)90222-0
A. Fujimori, E. Takayama-Muromachi, Y. Uchida, Electronic structure of superconducting Cu oxides Solid State Communications. ,vol. 63, pp. 857- 860 ,(1987) , 10.1016/0038-1098(87)90901-X
Kizashi Yamaguchi, Yoichi Takahara, Takayuki Fueno, Keiichiro Nasu, Ab Initio MO Calculations of Effective Exchange Integrals between Transition-Metal Ions via Oxygen Dianions: Nature of the Copper-Oxygen Bonds and Superconductivity Japanese Journal of Applied Physics. ,vol. 26, ,(1987) , 10.1143/JJAP.26.L1362