First-Principles Study of Structural Stabilities, Electronic and Optical Properties of SrF2 under High Pressure
HAO Ai-Min1,2, YANG Xiao-Cui3, LI Jie1, XIN Wei1,2, ZHANG Su-Hong1, ZHANG Xin-Yu1, LIU Ri-Ping1
1State Key Laboratory for Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 0660042Department of Mathematics and Physics, Hebei Normal University of Science and Technology, Qinhuangdao 0660043Department of Physics, Baicheng Normal College, Baicheng 137000
First-Principles Study of Structural Stabilities, Electronic and Optical Properties of SrF2 under High Pressure
HAO Ai-Min1,2, YANG Xiao-Cui3, LI Jie1, XIN Wei1,2, ZHANG Su-Hong1, ZHANG Xin-Yu1, LIU Ri-Ping1
1State Key Laboratory for Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 0660042Department of Mathematics and Physics, Hebei Normal University of Science and Technology, Qinhuangdao 0660043Department of Physics, Baicheng Normal College, Baicheng 137000
摘要An investigation of structural stabilities, electronic and optical properties of SrF2 under high pressure is conducted using a first-principles calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results predict that the second high-pressure phase of SrF2 is of a Ni2In-type structure, and demonstrate that the sequence of the pressure-induced phase transition of SrF2 is the fluorite structure (Fm3m) to the PbCl2-type structure (Pnma), and to the Ni2In-type phase (P63/mmc). The first and second phase transition pressures are 5.77 and 45.58GPa, respectively. The energy gap increases initially with pressure in the Fm3m, and begins to decrease in the Pnma phases at 30GPa. The band gap overlap metallization does not occur up to 210GPa. The pressure effect on the optical properties is discussed.
Abstract：An investigation of structural stabilities, electronic and optical properties of SrF2 under high pressure is conducted using a first-principles calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results predict that the second high-pressure phase of SrF2 is of a Ni2In-type structure, and demonstrate that the sequence of the pressure-induced phase transition of SrF2 is the fluorite structure (Fm3m) to the PbCl2-type structure (Pnma), and to the Ni2In-type phase (P63/mmc). The first and second phase transition pressures are 5.77 and 45.58GPa, respectively. The energy gap increases initially with pressure in the Fm3m, and begins to decrease in the Pnma phases at 30GPa. The band gap overlap metallization does not occur up to 210GPa. The pressure effect on the optical properties is discussed.
(Optical and dielectric properties related to treatment conditions)
引用本文:
HAO Ai-Min;YANG Xiao-Cui;LI Jie;XIN Wei;ZHANG Su-Hong;ZHANG Xin-Yu;LIU Ri-Ping. First-Principles Study of Structural Stabilities, Electronic and Optical Properties of SrF2 under High Pressure[J]. 中国物理快报, 2009, 26(7): 77103-077103.
HAO Ai-Min, YANG Xiao-Cui, LI Jie, XIN Wei, ZHANG Su-Hong, ZHANG Xin-Yu, LIU Ri-Ping. First-Principles Study of Structural Stabilities, Electronic and Optical Properties of SrF2 under High Pressure. Chin. Phys. Lett., 2009, 26(7): 77103-077103.
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