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首页> 外文期刊>Croatica Chemica Acta >The Role of Oxygen Content in Electronic Structures of LaBa_2Cu_3O_y
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The Role of Oxygen Content in Electronic Structures of LaBa_2Cu_3O_y

机译:氧含量在LaBa_2Cu_3O_y电子结构中的作用

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摘要

Upotrebom EHMO (= proširena inačica Huckelove metode molekulskih orbitala) računa strukture vrpci izračunana je elektronska struktura supravodiča LaBa_2Cu_3O_y i utjecaj koji na nju ima sadržaj kisika. Pokazano je da sadržaj kisika jako utječe na strukturu vrpci i gustoću stanja uz Fermijevu površinu E_f. Promjene u sadržaju kisika dovode do supreasije temperature prijelaza T_c, što se kvalitativno slaže s eksperimentalnim nalazima. Također je proučavanjem elektronskog naboja na atomima bakra pokazano da oksidacijsko stanje bakra nije prevladavajući čimbenik za supravodljivost LaBa_2Cu_3O_y.%The electronic structures of the LaBa_2Cu_3O_y, superconductor were calculated using the band-structure treatment based on the EHMO approach and the role of the oxygen content was investigated. The results show that the oxygen content has a great influence on the band structures and the densities of states near the Fermi level Ef. The lower or higher oxygen content results in the suppression of the transition temperature T_c, which is in qualitative agreement with the behaviour of T_c given by experiment. In addition, the study on the electronic charge of copper shows that the oxidation state of Cu is not the predominant factor for the supercondictivity of LaBa_2Cu_3O_y and may just be a result of charge balance.
机译:使用EHMO(Huckel分子轨道方法的扩展版本),计算了超导体LaBa_2Cu_3O_y的电子结构以及氧含量对其的影响。已经表明,氧含量强烈地影响能带的结构和沿费米表面E_f的状态的密度。氧含量的变化导致转变温度T_c的抑制,其在质量上与实验结果一致。通过研究铜原子上的电子电荷还表明,铜的氧化态不是LaBa_2Cu_3O_y超导性的主要因素。%LaBa_2Cu_3O_y的电子结构调查。结果表明,氧含量对费米能级Ef附近的能带结构和态密度有很大影响。较低或较高的氧含量导致转变温度T_c的抑制,这与实验给出的T_c的行为在质量上是一致的。此外,对铜电荷的研究表明,Cu的氧化态不是LaBa_2Cu_3O_y超导性的主要因素,而可能仅仅是电荷平衡的结果。

著录项

  • 来源
    《Croatica Chemica Acta》 |1996年第3期|p.1227-1238|共12页
  • 作者

    Li Ming; Deng Chuanyue;

  • 作者单位

    Department of Chemistry, Southwest China Normal University, Chongqing 6307 15, People's Republic of China;

  • 收录信息 美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;化学工业;化学工业;
  • 关键词

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