应用密度泛函理论中的BLYP交换关联泛函,结合YBa2Cu3O7-δ(0.07≤δ≤0.91)原子团簇模型,计算其不同氧含量下的电子结构,研究其在超导态和非超导态下最高占据态的分子轨道,计算了YBa2Cu3O7-δ(0.07≤δ≤0.62)正交相晶格能与氧含量的关系.计算结果表明YBa2Cu3O7-δ(0.07≤δ≤0.91)在不同氧含量下能隙值存在三个平台;CuO2面电子结构具有明显的dx2-y2对称性;正交相的晶格能随氧含量的增加而增大.
参考文献
| [1] | Pickett W E .Electronic structure of the high-temperature oxide superconductors[J].Reviews of Modern Physics,1989,61:433. |
| [2] | 李明;曹阳 .氧含量在YBa2Cu3Oy超导体中的作用[J].物理化学学报,1996,9(01):29. |
| [3] | Zhang H;Zhao Y;Zhou X Y et al.Relationship between supercdonductivity and crystalline stability of the Y-Ba-Cu-O system[J].Physical Review B:Condensed Matter,1990,42:2253. |
| [4] | Jorgensen J D .Structural properties of oxygen-deficient YBa2 Cu3O7[J].Physical Review B:Condensed Matter,1990,41:1863. |
| [5] | Vladimir Z K;Stuart A W ."Pseudogap"state of novel superconductors:energyscales and structural and diamagnetic transitions[J].Journal Of Superconductivity,2004,17(05):669. |
| [6] | Varma C M .Theory of the pseudogap state of the cuprates[J].Physical Review B:Condensed Matter,2003,73:155113. |
| [7] | 梁敬魁;车广灿;陈小龙.新型超导体系相关系和晶体结构[M].北京:科学出版社,2005:294. |
| [8] | Becke A D .Density-funetlonal exchange-energy approxdimation with correct asymptotic behavior[J].Physical Review A,1988,38:3098. |
| [9] | Lee C;Yeng W;Parr R G .Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density[J].Physical Review B:Condensed Matter,1988,37:785. |
| [10] | Frlsch M J.Pople Gauassian Inc Pittseburgh PA.Gaussian 03,Revision B.01[M].,2003 |
| [11] | Bednerz G;Müller K A .Glassy behaviour in high-Tc superconductors[J].Journal of Physics B:Atomic,Molecular and Optical Physics,1988,152(02):189. |
| [12] | 耿兴国,李金山,傅恒志,刘骞,苏克和,张翠萍,周廉.YBa2Cu3O7和YBa2Cu3O6能隙结构的计算[J].稀有金属材料与工程,2006(06):921-924. |
| [13] | Alexandrov A.S.;Kaye G.J. .Normal state thermodynamics of cuprate superconductors[J].Journal of Physics. Condensed Matter,1999(3):L15-L20. |
| [14] | Scalapion D J .Momentum Dependence of the Superconduction Gap in Bi2Sr2CaCu2o8[J].Physical Review Letters,1995,74:2784. |
| [15] | Pines D;Monthoux P .dx2-y2 Pairing and spinfluctuations in the cuprate superconducctors:A progress report[J].Journal of Physics and Chemistry of Solids,1995,56:1651. |
| [16] | 张思远.复杂晶体化学键的介电理论及其应用[M].北京:科学出版社,2005:95. |
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