Stability,elastic anisotropy,and electronic properties of Ca_2C_3 |
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| Institution: | 1.School of Microelectronics, Xidian University, Xi'an 710071, China;2.School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, China;3.College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China;4.Department of Electronic and Information Engineering, Ankang University, Ankang 725000, China |
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| Abstract: | The systematic investigations of the mechanical, elastic, and electronic properties, and stability of the newly synthesized monoclinic C2/m-Ca_2C_3 are performed, based on the first-principles calculations. Ca_2C_3 is found to be mechanically and dynamically stable only from 0 GPa to 24 GPa. The elastic anisotropy studies show that Ca_2C_3 exhibits the elastic anisotropy increasing with the augment of pressure. Furthermore, using the HSE06 hybrid functional, the electronic properties of Ca_2C_3 under pressure are calculated. The structure can be regarded as a quasi-direct band gap semiconductor, and the pressure-induced direct-indirect band gap transition is studied in detail. |
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| Keywords: | carbides first-principles calculations elastic properties electronic structure |
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