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E-ζ transition in solid oxygen
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PRE
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DOI：10.1103/PhysRevB.110.064106.png)
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摘要
En 中文
The structure of solid oxygen has been studied at pressures from 50 to 140 GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline structures with space group symmetries Pnma, , P 21/m, 1 / m , Pm, and P 6 3 / mmc have been identified as candidates for the phase of oxygen at 0 K. Within the hybrid exchange functional framework and at 300 K temperature, Pm is shown to be energetically most favorable above 111 GPa. A comparison with experimental x-ray diffraction, spectroscopic, and superconductivity measurements is provided for all competing structures.
Keyword:
CRYSTAL-STRUCTURE PREDICTION
DENSITY-FUNCTIONAL THEORY
EPSILON-PHASE
MOLECULAR-DYNAMICS
METALLIZATION
SPECTROSCOPY
TEMPERATURE
DIFFRACTION
ALGORITHM
RAMAN
期刊
IF:
3.7
论文数:
15.4W
被引数:
43.0W
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