Oxygen at high pressures: a theoretical approach to monoatomic phases.
نویسندگان
چکیده
We have studied the ζ-phase of solid oxygen using the generalized gradient approximation in the density functional approach. Calculations of total energies and pressures have been carried out for the prototype of diatomic ζ-phase and other hypothetical monoatomic crystal structures. The diatomic phase was found to be stable over a wide range of pressure (100-2000 GPa). The stacking of molecular layers is discussed in comparison with the available experimental data.
منابع مشابه
Oxygen at high pressures : theoretical approach to monoatomic phases
We have studied the ζ-phase of solid oxygen with using the generalized gradient approximation in the density functional approach. The calculations of total energies and pressures have been carried out for the prototype of diatomic ζ-phase and other hypothetical monoatomic crystal structures. The diatomic phase was found to be stable in a wide range of pressure (100-2000 GPa). The stacking of mo...
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ورودعنوان ژورنال:
- Journal of physics. Condensed matter : an Institute of Physics journal
دوره 19 36 شماره
صفحات -
تاریخ انتشار 2007