Elastic and thermodynamic properties in CdO at high pressures from first-principles calculations |
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| Authors: | Gen-Quan Li Cheng Lu Xing-Qiang Yang Shao-Wu Xiao Ai-Hua Wang Li Wang |
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| Affiliation: | 1. Department of Physics and Electronic Engineering , Nanyan Normal University , Nanyang, 473061, People's Republic of China palc@163.com;3. Department of Physics and Electronic Engineering , Nanyan Normal University , Nanyang, 473061, People's Republic of China;4. National Laboratory of Superhard Materials, Jilin University , Changchun, 130012, People's Republic of China;5. Department of Physics and Electronic Engineering , Nanyan Normal University , Nanyang, 473061, People's Republic of China |
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| Abstract: | In this study, we report first-principles calculations of the elastic and thermodynamic properties for CdO in both the B1 (rocksalt) phase and B2 (cesium chloride) phase. The calculations are performed within the framework of density functional theory, using the pseudopotential plane-wave method. From the theoretical results, we find that the high pressure structural phase transition of CdO from B1 structure to B2 structure is 90.31 GPa. The calculated values are, generally speaking, in good agreement with experiments and with similar theoretical calculations. According to the quasi-harmonic Debye model, we investigate the sound velocity and Debye temperature of CdO under pressures in the range of 0<P<150 GPa. |
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| Keywords: | first-principles high pressure CdO |
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