| ZnO电子结构及高压相变的第一性原理研究 |
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| 引用本文： | 赵红生,谷玉丹,李燕.ZnO电子结构及高压相变的第一性原理研究[J].宁夏大学学报(自然科学版),2010,31(4):347-350,355. |
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| 作者姓名： | 赵红生 谷玉丹 李燕 |
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| 作者单位： | 1. 宁夏大学物理电气信息学院,宁夏,银川,750021
2. 西北大学信息学院,陕西,西安,710068 |
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| 基金项目： | 国家自然科学基金资助项目(11064009); 宁夏大学科学研究基金资助项目((E)ndzr09-6) |
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| 摘 要： | 基于屏蔽交换的LDA方法研究了高压下B4及B1相ZnO的能带结构和态密度特性;使用GGA WC交换关联泛函,计算了B4,B3,B2和B1相结构ZnO的基态能量、晶格常数、体模量及其对压力的导数.计算结果表明：ZnO在从纤锌矿（B4）转变为岩盐（B1）结构的过程中,存在着一个亚稳平衡过渡相,即闪锌矿结构（B3）.计算得到的相变压Ptr表明：随着外压的增加,ZnO将依照B4→B3→B1→B2的路径发生一系列的结构相变,相变压依次为Ptr（B4→B3）=3.156 GPa,Ptr（B3→B1）=7.996 GPa,Ptr（B4→B1）=9.855 GPa,Ptr（B1→B2）=253.605 GPa.
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| 关 键 词： | ZnO 相变 第一性原理 |
First-principles Study on the Structural Phase Transition for ZnO under High Pressure |
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| Zhao Hongsheng,Gu Yudan,Li Yan.First-principles Study on the Structural Phase Transition for ZnO under High Pressure[J].Journal of Ningxia University(Natural Science Edition),2010,31(4):347-350,355. |
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| Authors: | Zhao Hongsheng Gu Yudan Li Yan |
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| Institution: | Zhao Hongsheng1,Gu Yudan1,Li Yan2(1.School of Physics and Electrical Information Engineering,Ningxia University,Yinchuan 750021,China,2.School of Information,Northwest University,Xi'an 710068,China) |
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| Abstract: | Based on the screened-exchange local-density approximation,the energy band structure and density of states for B4 and B1 phase ZnO are studied under high pressure.Besides,ground state energy,lattice constant,bulk modulus and its pressure derivative of B4,B3,B2 and B1 phase ZnO are calculated using GGA WC exchange-correlation functionals.The results show that an intermediate phase transformation from B4 to Sphalerite structure(B3) phase exists before attaining the B1 structure.The calculated phase transition... |
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| Keywords: | ZnO phase transition first principles |
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