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- W2056579247 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." @default.
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- W2056579247 date "2011-01-21" @default.
- W2056579247 modified "2023-10-14" @default.
- W2056579247 title "Structural, electronic, and optical properties of crystalline iodoform under high pressure: A first-principles study" @default.
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- W2056579247 doi "https://doi.org/10.1063/1.3528728" @default.
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