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YBa2Cu3O7和YBa2Cu3O6能隙結(jié)構(gòu)的計(jì)算
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TG146

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國(guó)家自然科學(xué)基金重點(diǎn)項(xiàng)目(50432050)


Calculations and Analysis of Energy Gaps in YBa2Cu3O7 and YBa2Cu3O6
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    摘要:

    用電子密度泛函方法(DFT),系統(tǒng)計(jì)算了高溫超導(dǎo)體YBa2Cu3O7單胞的能隙隨溫度變化(5K~300K)的規(guī)律.計(jì)算結(jié)果表明,其超導(dǎo)能隙值2△(T)在101meV量級(jí);并在超導(dǎo)臨界溫度點(diǎn)(Tc=93 K)附近,有超導(dǎo)能隙不為零的極小值;當(dāng)溫度超過(guò)Tc時(shí),YBa2Cu3O7有贗能隙存在,且贗能隙隨溫度升高至T^*=120K時(shí),達(dá)到極大值;當(dāng)溫度超過(guò)T^*時(shí),贗能隙又有明顯減小趨勢(shì).用DFT方法對(duì)YBa2Cu3O6單胞的能隙進(jìn)行了計(jì)算,發(fā)現(xiàn)其能隙值是10^2 meV量級(jí),表明它具有半導(dǎo)體能級(jí)特征,因而是非超導(dǎo)體.

    Abstract:

    The LUMO-HOMO energy gaps in YBa2Cu3O7 have been calculated with density functional method (DFT) on a cluster model of unit cell in a wide range of temperatures (5 K~300 K). The results show that the superconducting energy gap (2?(T)) is about 80 meV at Tc (93 K), and decreases smoothly as the temperature increasing. It reaches the minimum at Tc and exhibits pseudogap above Tc. The pseudogap value reaches the maximum at T*(120 K) when the temperature increasing. The calculations by the cluster model of YBa2Cu3O6 unit cell show that the energy gap is about 102meV with characteristic gap of semiconductor.

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耿興國(guó) 李金山 傅恒志 劉騫 蘇克和 張翠萍 周廉. YBa2Cu3O7和YBa2Cu3O6能隙結(jié)構(gòu)的計(jì)算[J].稀有金屬材料與工程,2006,35(6):921~924.[Geng Xingguo, Li Jinshan, Fu Hengzhi, Liu Qian, Su Kehe, Zhang Cuiping, Zhou Lian. Calculations and Analysis of Energy Gaps in YBa2Cu3O7 and YBa2Cu3O6[J]. Rare Metal Materials and Engineering,2006,35(6):921~924.]
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  • 收稿日期:2005-11-02
  • 最后修改日期:2006-02-22
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