I. First Principles Cluster Calculations for the Electronic Structures of CuO7 Octahedron and CuO5 Pyramid
1997 ◽
Vol 11
(32)
◽
pp. 3733-3750
◽
Keyword(s):
In this paper we first describe the multi-configuration self-consistent field method with configuration interaction (MCSCF-CI) which is a variational method most suitable for strongly-correlated cluster systems. Then the calculated results of CuO 6 cluster embedded in hole-doped La 2-x Sr x CuO 4 and of CuO 4 cluster in the electron-doped Nd 2-x Ce x CuO 4 are reviewed. Finally the calculated results on the electronic structure of CuO 5 pyramid embedded in the insulating YBa 2 Cu 3 O 6 and superconducting YBa2Cu3O7 are newly presented. In the latter case we will clarify an important role of the Cu-O chain in the electronic and superconducting state of YBa2Cu3O7 .
Keyword(s):
2019 ◽
Keyword(s):
2018 ◽
2019 ◽
Keyword(s):
1994 ◽
Vol 15
(3)
◽
pp. 269-282
◽
1991 ◽
Vol 40
(3)
◽
pp. 429-432
◽
Keyword(s):
1997 ◽
Vol 107
(24)
◽
pp. 10458-10469
◽
Keyword(s):