| Autor: |
Xiaoqiang Zhang, Hao, Juanjuan, Zhang, Bo, Zhao, Jing, Meng, Xiaoling, Wu, Xiao |
| Zdroj: |
Russian Journal of Physical Chemistry; Aug2024, Vol. 98 Issue 8, p1790-1798, 9p |
| Abstrakt: |
First-principles periodic density functional theory (DFT) calculations have been performed to understand the structural, elastic, mechanical, and electronic properties of CdWO4 under pressure up to 15 GPa. The calculated structural parameters and elastic constants at zero pressure are found in excellent agreement with the experimental and other theoretical values. Furthermore, with the increase in the external pressure, the lattice constant as well as unit cell volume decreases in accordance with the experimental results. The pressure has a more significant influence on the b axis than the a- and c-axis. Mechanical properties such as elastic constants, Young modulus, shear modulus, B/G ratio and Poisson ratio have been obtained under pressure. According to the B/G ratio and Poisson ratio, monoclinic CdWO4 shows a brittle manner. Additionally, the main features of the valence and conduction bands have been analyzed from the total and partial density of states. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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