Structural, electronic, and optical properties of crystalline iodoform under high pressure: a first-principles study.
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.
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, People's Republic of China.
Gang
G
Bao
Defang
D
Duan
Fubo
F
Tian
Liancheng
L
Wang
Bingbing
B
Liu
Tian
T
Cui
D003460:Crystallization; D004583:Electrons; D006847:Hydrocarbons, Iodinated / Q000737:chemistry*; D015394:Molecular Structure; D055620:Optical Phenomena; D011312:Pressure; D011789:Quantum Theory; D013696:Temperature
D006847:Hydrocarbons, Iodinated