Electronic Structure of a Cluster Taken from High-T_c Superconductor of YBa_2Cu_3O_7: (Cu_4O_2)(O_4Ba)(Cu_4O_4)Y(Cu_4O_4)(O_4Ba)(Cu_4O_2) Embedded in Ionic Cage of Point Charges

スポンサーリンク

概要

• 論文の詳細を見る

• We have investigated the electronic structure of a high-T_c superconductor of YBa_2Cu_3O_7 with a cluster approximation. The adopted cluster was (Cu_4O_2)(O_4Ba)(Cu_4O_4)Y(Cu_4O_4)(O_4Ba)(Cu_4O_2) embedded in the appropriate ionic cage. The method of the calculations was that of ab initio self-consistent field proposed by Roothaan and Bagus. It was found that the ground state has two types of holes; one of them is localized at 2p_z, of each O(1) atom and the other at O(2) and O(3) on the CuO_2 plane. The former is a very stable hole and the latter may correspond to the one that is focused on in discussion of the mechanism of superconductivity. Three lower excited states determined by the present calculation lie 1.6-1.9, 2.8 and 4.4 eV above the ground state, in agreement with the observed excitation energies of 1.7, 2.7, and 4.7 eV of crystal, where the orbitals of Ba, Y, Cu(1), and O(1) play an important role.

• 社団法人応用物理学会の論文
• 1994-01-15

著者

• NORO Takeshi

  Department of Chemistry, Faculty of Science, Hokkaido University

• Noro Takeshi

  Department Of Chemistry Faculty Of Science Hokkaido University

• TANAKA Kiyoshi

  Division of Environmental Biology, National Institute for Environmental Studies

• TATEWAKI Hiroshi

  Computer Center, Nagoya City University

• Tanaka Kiyoshi

  Division Of Environmental Biology National Institute For Environmental Studies

• Tatewaki Hiroshi

  Computer Center Nagoya City University

関連論文

• MO-Theoretical Description of Electronic Structures of Tricentric Bisdesmiphiles in the Ground and Excited States
• Ozone Tolerance and Glutathione Reductase in Tobacco Cultivars(Biological Chemistry)
• Light-dependent Release of Carbon Metabolism Enzymes from Chloroplast Thylakoids Has No Relation to Light-activation of the Enzymes(Biological Chemistry)
• The Rydberg and Valence-Shell Characters of the Low-Lying Excited States of the Hydrogen Molecule
• Ab Initio Configuration Interaction Calculation of the Low-Lying Electronic States of CaH Molecule
• Water Deficiency-induced Changes in the Contents of Defensive Substances against Active Oxygen in Spinach Leaves(Biological Chemistry)
• Differences between Spinach and Kidney Bean Plants in Terms of Sensitivity to Fumigation with NO_2
• SO_2 Tolerance of Tobacco Plants Regenerated from Paraquat-Tolerant Callus
• O_3 Tolerance and the Ascorbate-Dependent H_2O_2 Decomposing System in Chloroplasts
• Further Evidence for Inactivation of Fructose-1,6-bisphosphatase at the Beginning of SO_2 Fumigation : Increase in Fructose-1,6-bisphosphate and Decrease in Fructose-6-phosphate in SO_2-Fumigated Spinach Leaves
• Accumulation of Hydrogen Peroxide in Chloroplasts of SO_2-Fumigated Spinach Leaves
• Electronic Structure of a Cluster Taken from High-T_c Superconductor of YBa_2Cu_3O_7: (Cu_4O_2)(O_4Ba)(Cu_4O_4)Y(Cu_4O_4)(O_4Ba)(Cu_4O_2) Embedded in Ionic Cage of Point Charges
• Role of superoxide dismutase in defense against SO_2 toxicity and an increase in superoxide dismutase activity with SO_2 fumigation
• Participation of Hydrogen Peroxide in the Inactivation of Calvin-Cycle SH Enzymes in SO_2-Fumigated Spinach Leaves
• Photosynthetic Activity in the Developing Cotyledon of Soybean Seeds

もっと見る 閉じる

スポンサーリンク