| 锆钛酸钡(BZT)电子结构的第一性原理研究 |
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| 引用本文： | 霍萌,符春林,郭倩,廖欢,邓小玲,张朝阳. 锆钛酸钡(BZT)电子结构的第一性原理研究[J]. 功能材料, 2011, 42(5): 877-879 |
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| 作者姓名： | 霍萌 符春林 郭倩 廖欢 邓小玲 张朝阳 |
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| 作者单位： | 霍萌,符春林,郭倩,廖欢,邓小玲,HUO Meng,FU Chun-lin,GUO Qian,LIAO Huan,DENG Xiao-ling(重庆科技学院冶金与材料工程学院,重庆,401331);张朝阳,ZHANG Chao-yang(中国工程物理研究院,化工材料研究所,四川,绵阳,621900) |
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| 基金项目： | 重庆市教委科学技术研究资助项目 |
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| 摘 要： | 采用基于密度泛函理论(DFT)的赝势平面波法,对Zr掺杂BaTiO3(BTO)的电子结构进行了第一性原理研究.结果表明,纯四方相钛酸钡的禁带宽度为1.863eV;随着锆含量的增加,锆钛酸钡(BZT)的总态密度向高能量方向移动且禁带宽度逐渐增大,导电性能降低,介质损耗减小.
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| 关 键 词： | 锆钛酸钡 第一性原理 能带 |
First-principle study on electronic structures of barium zirconate titanate (BZT) |
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| HUO Meng,FU Chun-lin,GUO Qian,LIAO Huan,DENG Xiao-ling,ZHANG Chao-yang. First-principle study on electronic structures of barium zirconate titanate (BZT)[J]. Journal of Functional Materials, 2011, 42(5): 877-879 |
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| Authors: | HUO Meng FU Chun-lin GUO Qian LIAO Huan DENG Xiao-ling ZHANG Chao-yang |
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| Affiliation: | HUO Meng1,FU Chun-lin1,GUO Qian1,LIAO Huan1,DENG Xiao-ling1,ZHANG Chao-yang2 (1.School of Metallurgical and Materials Engineering,Chongqing University of Science and Technology,Chongqing 401331,China,2.Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang 621900,China) |
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| Abstract: | Using the pseudopotential plane wave method based on density functional theory(DFT),electronic structures of Zr doped BaTiO3 are studied by first principles.The results show that the band gap of pure barium titanate(BTO) is 1.863eV.As the content of zirconate increases,the total densities of states of barium zirconate titanate(BZT) moves to high level and the band gap gradually increases,therefore the conductivity and dielectric loss decrease. |
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| Keywords: | barium zirconate titanate first principle energy band |
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