Structural, electronic, and optical properties of crystalline iodoform under high pressure: a first-principles study |
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Authors: | Bao Gang Duan Defang Tian Fubo Wang Liancheng Liu Bingbing Cui Tian |
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Institution: | State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, People's Republic of China. |
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Abstract: | The high pressure phases, electronic structure, and optical properties of iodoform at zero temperature have been investigated by first-principles pseudopotential plane-wave calculations based on the density-functional theory. A new high pressure polar monoclinic structure with space group Cc, denoted as β phase, has been observed after a series of simulated annealing and geometry optimizations. Our calculated enthalpies showed that the transition from α to β phase occurs at 40.1 GPa. Electronic structure calculated results showed that the insulator-metal transition in α phase due to band overlap is found at about 32 GPa. In addition, the calculated absorption spectra of iodoform are consistent with the experimental results. |
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