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Cmcm空間群斜方SrHfO3的電子結(jié)構(gòu)和光學(xué)性質(zhì)理論計算
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西北工業(yè)大學(xué)材料學(xué)院,西北工業(yè)大學(xué)材料學(xué)院,西北工業(yè)大學(xué)材料學(xué)院

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國家自然科學(xué)基金項目(面上項目,重點項目,重大項目)


Theoretical calculations on Electronic Structure and Optical Properties of Orthorhombic SrHfO3 in Cmcm Space Group
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College of Materials Science and Engineering, Northwestern Polytechnical University,College of Materials Science and Engineering, Northwestern Polytechnical University,College of Materials Science and Engineering, Northwestern Polytechnical University

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    摘要:

    采用基于密度泛函理論(DFT)框架下廣義梯度近似平面波超軟贗勢法,計算了Cmcm空間群斜方SrHfO3的電子結(jié)構(gòu)和光學(xué)性質(zhì)。計算得到的Cmcm斜方SrHfO3的平衡晶格常數(shù)均與實驗值相近。同時,計算得到了Cmcm斜方SrHfO3的能帶結(jié)構(gòu)、態(tài)密度和電荷密度,其結(jié)果表明斜方SrHfO3屬于直接帶隙氧化物,Hf和O之間主要是共價鍵結(jié)合而Sr和O之間主要呈現(xiàn)離子鍵特性。計算還得到了斜方SrHfO3的復(fù)介電函數(shù)、折射率和消光系數(shù)等,且復(fù)介電函數(shù)的實部與虛部都與實驗結(jié)果接近。

    Abstract:

    Electronic structure and optical properties of Cmcm orthorhombic SrHfO3 were computed, using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT). The equilibrium lattice parameters of orthorhombic SrHfO3 are in good agreement with experimental values. The band structure, densities of states (DOS) and charge densities of Cmcm orthorhombic SrHfO3 have been obtained. The band structure shows that Cmcm orthorhombic SrHfO3 has direct band gap. The charge densities of Cmcm orthorhombic SrHfO3 indicate that bonding between Hf and O is mainly covalent whereas bonding between Sr and O is mainly ionic. The complex dielectric function, refractive index and absorption coefficient of Cmcm orthorhombic SrHfO3 have been predicted. The imaginary and real parts of the calculated complex dielectric function are close to the experimental measurements.

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田浩,馮麗萍,劉正堂. Cmcm空間群斜方SrHfO3的電子結(jié)構(gòu)和光學(xué)性質(zhì)理論計算[J].稀有金屬材料與工程,2016,45(4):881~884.[Tian Hao, Feng Liping, Liu Zhengtang. Theoretical calculations on Electronic Structure and Optical Properties of Orthorhombic SrHfO3 in Cmcm Space Group[J]. Rare Metal Materials and Engineering,2016,45(4):881~884.]
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  • 收稿日期:2014-03-17
  • 最后修改日期:2014-04-30
  • 錄用日期:2014-05-15
  • 在線發(fā)布日期: 2016-06-27
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