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| 钙钛矿结构材料SrHfO3的电子结构研究 | |
| 引用本文： | 马春兰. 钙钛矿结构材料SrHfO3的电子结构研究[J]. 苏州科技学院学报(自然科学版), 2005, 22(4): 35-41 |
| 作者姓名： | 马春兰 |
| 作者单位： | 苏州科技学院,应用物理系,江苏,苏州,215009 |
| 基金项目： | 苏州科技学院科研基金项目（030444201） |
| 摘 要： | 在密度泛函理论框架下首先用局域自旋密度近似（LSDA）方法,研究了具有钙钛矿结构的材料SrHfO3的电子结构,发现Sr显示比较明显的离子特性,Hf和O之间由于杂化形成了共价键.得到该化合物的带隙为1.54 eV,磁矩为零.考虑Hf 5d局域电子之间的在位库仑相互作用（即采用LSDA＋U方法进行计算）后,磁矩依然为零,但态密度分布有明显的改变.计算结果表明,该材料中Hf 5d之间的在位库仑相互作用U为8.0 eV. |
| 关 键 词： | LSDA＋U方法 SrTiO3 钙钛矿 电子结构 |
| 文章编号： | 1672-0687(2005)04-0035-07 |
| 收稿时间： | 2005-09-12 |
| 修稿时间： | 2005-09-12 |
Electronic Structure of Perovskite SrHfO3 |
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| MA Chun-lan. Electronic Structure of Perovskite SrHfO3[J]. Journal of University of Science and Technology of Suzhou, 2005, 22(4): 35-41 | |
| Authors: | MA Chun-lan |
| Affiliation: | Dept. of Applied Physics, USTS, Suzhou 215009, China |
| Abstract: | In this article,the electronic structure of perovskite SrHfO3 has been studied by local-(spin-) density approximation(LSDA) within the framework of density functional theory(DFT) firstly.Strontium has been found to show an obvious ionic character and the interaction between Hf and O found to be weakly covalent.The gap of the compound acquired is 1.54 eV and the magnetic moment is still found to be zero.After the on-site Coulomb interaction U has been calculated,the magnetic moment remains zero,but the distribution of the density shows an obvious change.The calculations showed that the Coulomb interaction between Hf and 5d is 8.0 eV. |
| Keywords: | LSDA+U method SrTiO3 perovskite electronic structure |
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