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四角晶相HfO2(001)表面原子和电子结构研究

卢红亮 徐 敏 陈 玮 任 杰 丁士进 张 卫

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四角晶相HfO2(001)表面原子和电子结构研究

卢红亮, 徐 敏, 陈 玮, 任 杰, 丁士进, 张 卫
cstr: 32037.14.aps.55.1374

Geometries and the electronic structures of t-HfO2 (001) surface

Lu Hong-Liang, Xu Min, Chen Wei, Ren Jie, Ding Shi-Jin, Zhang Wei
cstr: 32037.14.aps.55.1374
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  • 采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO2)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明,t-HfO2(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO2(001)表面态密度明显高于体相态 密度.其次,表面原子的态密度更靠近费米能级(EF),价带往低能量处移动,并 有表面态产生.计算结果表明了t-HfO2表面禁带宽度明显低于体相的禁带宽度. t-HfO2(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少,表面原子周围的环境发生变化而引起的.
    The geometries and the electronic structures of t-HfO2 and its (001) surface have been studied by first-principle calculations using the density func tional theory (DFT). The optimized results show that the t-HfO2 (001) surface has no surface reconstruction. Compared with the bulk electronic struct ure, the density of states (DOS) of t-HfO2 (001) surface is higher th an that of the bulk. In addition, the DOS of t-HfO2 (001) surface is closer to the Fermi level. The valence band has the tendency to move toward the lower energy, resulting in the formation of a new surface state. The band gap of t-HfO2 (001) surface is much smaller than that of bulk band gap. The existence of a new surface state and the reduction of band gap are due to the r eduction of the Hf and O surface coordination which are different from the bulk atoms.
    • 基金项目: 国家自然科学基金(批准号:60176013)和上海市科委重点项目(批准号:04JC14013)资助的 课题.
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  • 文章访问数:  10064
  • PDF下载量:  1452
  • 被引次数: 0
出版历程
  • 收稿日期:  2005-07-21
  • 修回日期:  2005-09-05
  • 刊出日期:  2006-03-20

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