First-principles study of structural and elastic properties of CrO2 at high pressure |
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| Authors: | H Y Wu Y H Chen X F Su C R Deng |
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| Institution: | 1. School of Science, Chongqing Jiaotong University , Chongqing, 400074, People's Republic of China hywu09@163.com;3. School of Chemical Engineering and Environment, North University of China , Taiyuan, 030051, People's Republic of China;4. School of Science, Beijing University of Civil Engineering and Architecture , Beijing, 100044, People's Republic of China;5. School of Science, Chongqing Jiaotong University , Chongqing, 400074, People's Republic of China |
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| Abstract: | The structural and elastic properties of CrO2 in the rutile phase under high pressures have been investigated using pseudopotential plane-wave method based on density functional theory. The optimized lattice parameters and the bulk modulus at zero pressure agree well with available experimental and theoretical data. The elastic constants C 11, C 12, C 44, C 33, C 13, and C 66 at zero pressure are calculated to be 359.91, 264.69, 143.28, 309.45, 218.45, and 260.74 GPa, respectively. Elastic constants, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio under pressures are obtained. Our results indicate that the rutile phase is mechanically stable below 11.99 GPa. The elastic anisotropy of rutile phase under pressures has also been predicted. |
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| Keywords: | elastic property structural property transition metal dioxide high pressure |
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