KTa_(0.5)Nb_(0.5)O_3电子结构的第一性原理研究 |
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引用本文: | 王渊旭,赵明磊,王春雷. KTa_(0.5)Nb_(0.5)O_3电子结构的第一性原理研究[J]. 化学学报, 2003, 61(9): 1500-1502 |
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作者姓名: | 王渊旭 赵明磊 王春雷 |
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作者单位: | 山东大学物理学院,济南250100 |
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基金项目: | 国家重点基础研究规划项目(No.G1998061408)和山东大学青年科学基金资助课题. |
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摘 要: | 用全电势线性缀加平面波法(FLAPW)计算了KTa_(0.5)Nb_(0.5)O_3铁电相和 顺电相的态密度、能带结构。通过对两相态密度的对比分析我们发现在铁电相,钽 原子的d电子和氧原子的2p电子以及铌原子d电子与氧原子的2p电子之间存在强烈的 轨道杂化,对能带的分析也得出同样的结论。这种轨道杂化对KTa_(0.5)Nb_(0.5) O_3铁电性的稳定有着重要的意义。钽原子在四方铁电体KTa_(1-x)Nb_xO_3中的作 用与在纯钽酸钾中的作用有明显的差别。
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关 键 词: | 电子结构 铁电材料 氧化钽 氧化铌 氧化钾 能带结构 |
修稿时间: | 2003-12-27 |
First Principles Study on Electronic Structure of KTa_(0.5)Nb_(0.5) O_3 |
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Affiliation: | Department of Physics, Shandong University |
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Abstract: | The full potential linearized augmented plane wave metliod within the generalized gradient: approximation was used to calculate electronic structure of ferroelectric and paraelectric KTa_(0.5)Nb_(0. 5)O_3. We calculated the density of states and band structure. From the density of states analysis, it is shown that the hybridization between B(Ta, Nb) d and O p is veiy important to the ferroelectric stability of KTa_(0.5)Nb_(0.5)O_3. This is consistent with the analysis of band structure. |
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Keywords: | ELECTRONIC STRUCTURE FERROELECTRIC MATERIALS TANTALUM OXIDE NIOBIUM OXIDE POTASSIUM OXIDE BAND STRUCTURES |
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