1篇
您的检索式：作者名="Debashish Dash"
|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | Structural, electronic, and mechanical properties of cubic TiO_2:A first-principles study显示文摘We present an analysis of structural, electronic, and mechanical properties of cubic titanium dioxide(TiO_2) 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 TiO_2. The Vickers hardness is also tested for fluorite and pyrite cubic-structured TiO_2. Furthermore, the results are compared with the previous theoretical and experimental results. It is found that DFTbased simulation produces results which are approximation to experimental results, whereas the calculated elastic constants are better than the previous theoretical and experimental values. | Debashish Dash Chandan K Pandey Saurabh Chaudhury Susanta K Tripathy | 2018 | Chinese Physics B2018，27，1： | 0 |
您所在的机构暂未开通此部分的功能，请联系管理员