Phase Transition and Optical Properties of Solid Oxygen under High Pressure: A Density Functional Theory Study
LIU Yan-Hui1,2, TIAN Fu-Bo1, MA Yan-Ming1, HE Zhi1, CUI Tian1,LIU Bing-Bing1, ZOU Guang-Tian1
1State key laboratory of Superhard Materials, Jilin University, Changchun 1300122Department of Physics, College of Science, Yanbian University, Yanji 133002
Phase Transition and Optical Properties of Solid Oxygen under High Pressure: A Density Functional Theory Study
LIU Yan-Hui1,2, TIAN Fu-Bo1, MA Yan-Ming1, HE Zhi1, CUI Tian1,LIU Bing-Bing1, ZOU Guang-Tian1
1State key laboratory of Superhard Materials, Jilin University, Changchun 1300122Department of Physics, College of Science, Yanbian University, Yanji 133002
摘要Crystal structures and optical properties of the δ--O2 phase and the ε--O8 phase have been investigated by using the initio pseudopotential plane-wave method. It is found that the phase transition is of the first order with a discontinuous volumetric change from the antiferromagnetic δ--O2 phase to the nonmagnetic ε--O8 phase, consistent with the experimental findings. The energy band calculations show that the direct band gap changes into an indirect band gap after the phase transition. The apparent change in the optical properties can be used for identifying the phase transition from δ--O2 to ε--O8.
Abstract：Crystal structures and optical properties of the δ--O2 phase and the ε--O8 phase have been investigated by using the initio pseudopotential plane-wave method. It is found that the phase transition is of the first order with a discontinuous volumetric change from the antiferromagnetic δ--O2 phase to the nonmagnetic ε--O8 phase, consistent with the experimental findings. The energy band calculations show that the direct band gap changes into an indirect band gap after the phase transition. The apparent change in the optical properties can be used for identifying the phase transition from δ--O2 to ε--O8.
LIU Yan-Hui;TIAN Fu-Bo;MA Yan-Ming;HE Zhi;CUI Tian;LIU Bing-Bing;ZOU Guang-Tian. Phase Transition and Optical Properties of Solid Oxygen under High Pressure: A Density Functional Theory Study[J]. 中国物理快报, 2008, 25(7): 2610-2613.
LIU Yan-Hui, TIAN Fu-Bo, MA Yan-Ming, HE Zhi, CUI Tian, LIU Bing-Bing, ZOU Guang-Tian. Phase Transition and Optical Properties of Solid Oxygen under High Pressure: A Density Functional Theory Study. Chin. Phys. Lett., 2008, 25(7): 2610-2613.
2008, Vol. 25 
