Structural, electronic, and mechanical properties of cubic TiO2:A first-principles study

• 来源期刊: 中国物理B（英文版）
• 关键词: density functional theory cubic TiO2 structural electronic and mechanical properties
• 年，卷（期）: 2018,（1）
• 页码范围: 497-505
• 页数: 9页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/1/017102

摘要

We present an analysis of structural, electronic, and mechanical properties of cubic titanium dioxide (TiO2) using an all electron orthogonalzed linear combinations of atomic orbitals (OLCAO) basis set under the framework of density functional theory (DFT). The structural property, especially the lattice constant a, and the electronic properties such as the band diagram and density of states (DOS) are studied and analyzed. The mechanical properties such as bulk moduli, shear moduli, Young's Moduli, and Poison's ratio are also investigated thoroughly. The calculations are carried out on shear moduli and anisotropy factor for cubic TiO2. The Vickers hardness is also tested for fluorite and pyrite cubic-structured TiO2. Furthermore, the results are compared with the previous theoretical and experimental results. It is found that DFT-based simulation produces results which are approximation to experimental results, whereas the calculated elastic constants are better than the previous theoretical and experimental values.