First-Principles Study on the Stability and Electronic Properties of Bi-Doped Sr3Ti2O7
来源期刊：JOURNAL OF MATERIALS SCIENCE TECHNOLOG2018年第5期
论文作者：Yanli Lu Fang Liu Xiang Li Feng Gao Zheng Chen
文章页码：891 - 898
摘 要：The electronic and crystal structural properties of Bi-doped Sr3Ti2O7are studied using the first principles density functional theory（DFT）based on pseudopotentials basis and plane-wave method.Our results show that the formation energy of Bi doping in Site-1 and Site-2 of Sr3Ti2O7increases with increasing doping concentration.And at the same doping concentration,the formation energy of Bi doping in Site-2 is lower than that in Site-1.The undoped Sr3Ti2O7is found to be an insulator and its Fermi level stays at the top of the valence band.While the Fermi level of the Bi-doped Sr3Ti2O7moves into the bottom of conduction band,the system undergoes an insulator-to-metal phase transition.Furthermore,our calculation results demonstrated that the Fermi level of the Bi-doped Sr3Ti2O7goes deeper into the bottom of conduction band with increasing doping concentration.
Yanli Lu，Fang Liu，Xiang Li，Feng Gao，Zheng Chen
State Key Laboratory of Solidification Processing,Northwestern Polytechnic University
摘 要：The electronic and crystal structural properties of Bi-doped Sr3Ti2O7are studied using the first principles density functional theory（DFT）based on pseudopotentials basis and plane-wave method.Our results show that the formation energy of Bi doping in Site-1 and Site-2 of Sr3Ti2O7increases with increasing doping concentration.And at the same doping concentration,the formation energy of Bi doping in Site-2 is lower than that in Site-1.The undoped Sr3Ti2O7is found to be an insulator and its Fermi level stays at the top of the valence band.While the Fermi level of the Bi-doped Sr3Ti2O7moves into the bottom of conduction band,the system undergoes an insulator-to-metal phase transition.Furthermore,our calculation results demonstrated that the Fermi level of the Bi-doped Sr3Ti2O7goes deeper into the bottom of conduction band with increasing doping concentration.
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