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Environment-dependent surface structures and stabilities of SnO_2 from the first principles

机译：基于第一原理的与环境有关的表面结构和SnO_2的稳定性

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摘要

We have employed density functional theory to investigate the (110), (101), (100), and (001) surfaces of SnO_2 within the pseudopotential, plane-wave method. Based on a thermodynamic defect model, the surface stabilities were evaluated as functions of oxygen partial pressure and temperature. Calculations showed that, below 600 K, the stoichiometric (110) has the lowest surface energy for a wide range of oxygen partial pressures, followed by the (100), (101), and (001). At higher temperatures, the stability transition from the stoichiometric to a Sn-rich termination tends to occur on all these surfaces (except the (001)) at ultrahigh vacuum. Such transitions may shift to higher pressures with increasing temperature. An equilibrium surface phase diagram was then developed to illustrate the environment dependence of these surfaces. The electronic structure of the stoichiometric (110) was also analyzed based on the electron density of states and differential charge density distribution.
机译：我们采用密度泛函理论研究了伪电势，平面波方法中SnO_2的（110），（101），（100）和（001）表面。基于热力学缺陷模型，将表面稳定性评估为氧分压和温度的函数。计算表明，在600 K以下，化学计量比（110）的表面能在很宽的氧气分压范围内最低，其次是（100），（101）和（001）。在较高的温度下，在超高真空下，所有这些表面（（（001）除外））都趋于发生从化学计量到富锡终止的稳定过渡。随着温度升高，这种转变可能转移到更高的压力。然后开发了一个平衡表面相图来说明这些表面对环境的依赖性。还基于状态的电子密度和微分电荷密度分布，分析了化学计量（110）的电子结构。

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  • 来源
    《Journal of Applied Physics》 |2012年第6期|p.063504.1-063504.9|共9页
  • 作者

    Canhui Xu; Yong Jiang; Danqing Yi; Shunping Sun; Zhiming Yu;

  • 作者单位

    School of Materials Science and Engineering, Central South University, Changsha 410083, People's Republic of China and Key Lab of Nonferrous Materials, Ministry of Education, Central South University, Changsha,Hunan 410083, People's Republic of China;

    School of Materials Science and Engineering, Central South University, Changsha 410083, People's Republic of China and Key Lab of Nonferrous Materials, Ministry of Education, Central South University, Changsha,Hunan 410083, People's Republic of China;

    School of Materials Science and Engineering, Central South University, Changsha 410083, People's Republic of China and Key Lab of Nonferrous Materials, Ministry of Education, Central South University, Changsha,Hunan 410083, People's Republic of China;

    School of Materials Science and Engineering, Central South University, Changsha 410083, People's Republic of China and Key Lab of Nonferrous Materials, Ministry of Education, Central South University, Changsha,Hunan 410083, People's Republic of China;

    School of Materials Science and Engineering, Central South University, Changsha 410083, People's Republic of China and Key Lab of Nonferrous Materials, Ministry of Education, Central South University, Changsha,Hunan 410083, People's Republic of China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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