| YBCO超导体中B位元素替代的簇模型计算研究 |
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| 引用本文： | 高德,李洁,汪浩,高孝恢.YBCO超导体中B位元素替代的簇模型计算研究[J].化学研究与应用,1995(1). |
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| 作者姓名： | 高德 李洁 汪浩 高孝恢 |
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| 作者单位： | 湖南大学化学化工系，中南工业大学应用量子化学研究室 |
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| 摘 要： | 由计算电荷分布讨论了元素的氧化态，指出ＹＢＣＯ中不存在Ｃｕ￣（３＋），计算得到Ｂ位的Ｂａ，Ｓｒ等元素有负电荷，直接解释了Ｂａ３ｄ，Ｂａ４ｄ．束缚能ＸＰＳ测定的“反常”结果。同时指出Ｂ位元素与其配位氧原子形成电子库，其容量由Ｂ位原子上负电荷大小标志，它与Ｏ＿（２ｐ）空穴相关。还讨论了Ｙ／ＢＣＯ中一些化学键的性质，它们可能与高温超导电性相关联。
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| 关 键 词： | YBCO，超导体，B位元素。 |
STUDY ON THE ELEMENTAL SUBSTITUTION FOR B BITES IN YBCO SUPERCONDUCTORS BY CLUSTER MODEL METHOD |
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| GaO De.STUDY ON THE ELEMENTAL SUBSTITUTION FOR B BITES IN YBCO SUPERCONDUCTORS BY CLUSTER MODEL METHOD[J].Chemical Research and Application,1995(1). |
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| Authors: | GaO De |
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| Abstract: | The variation of electronic configrations,chemical bond and other mico-properties in YBCO(B=Ba, Sr,Ca,Mg,Cs,K,Pb,Sn )have been studied by quantum chemical UCNDD/2method. The calculated results indicate that some elements such as Ba ,Sr,Cs,K etc. can form elec-tronic reservoir with coordinated oxygen atoms and make the oxidatin state of Cu(2)higher thanthat of Cu(1).Calculated negative charge in Ba atoms demonstrated the anomalous binding energydecrease of Ba3d,Ba4d in XPS experiments. The hole concentration of o2p varies with the B-siteselements, it is an important factor for promoting the zero resistance temperature of superconduetors. |
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| Keywords: | YBCO Superconductor B Site element |
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