期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 19, 期 36, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/19/36/365211
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We have studied the. xi-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. xi-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.
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