This paper is dealing with the rutile structure of TiO₂ and the effect due to the vacancy of oxygen at a particular site by the first-principle calculation. The geometric places of oxygen site and the attribution of single and double sites were investigated in this study. The TiO₂ with selected site vacancies of oxygen can be treated as TiO_2−δ (the form of defects in rutile). The DFT calculations have been done for the spin polarization. The Boltzmann transportation theory was applied to investigate the transport properties for temperature from 80 to 1000 K. Great variations have been observed in parameters (thermal and electric conductivities, Seebeck coefficient and Hall coefficient) in terms of the functions of temperature. The paper described how the particular site vacancy of oxygen plays a significant role.

中文翻译：

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金红石型TiO 2中由于特定的氧位空位而引起的运输行为

通过第一性原理计算，研究了TiO ₂的金红石结构以及由于特定位置处的氧空位引起的影响。在这项研究中，研究了氧位的几何位置和单，双位的归属。具有选定的氧空位的TiO ₂可以视为TiO _{2− δ}（金红石中的缺陷形式）。DFT计算已针对自旋极化进行。玻耳兹曼输运理论被用于研究80至1000 K的温度的输运特性。在温度函数方面，参数（导热率和电导率，塞贝克系数和霍尔系数）已观察到很大的变化。该论文描述了氧气的特定位点空缺如何发挥重要作用。