期刊文献+
共找到2篇文章
< 1 >
每页显示 20 50 100
第一性原理研究InFeO3和In2FeCrO6的电子结构和光吸收性质
1
作者 赖国霞 卞映媚 +4 位作者 周嘉欣 关雅伦 吴先霖 徐祥福 陈星源 《人工晶体学报》 EI CAS 北大核心 2019年第12期2222-2227,共6页
采用基于第一性原理的密度泛函理论和Hubbard修正方法(DFT+U)计算了多铁材料InFeO3和In2FeCrO6的电子结构和光吸收性质。计算结果表明,Cr掺杂InFeO3的形成能比BiFeO3要低,相对容易完成掺杂,In2FeCrO6带隙宽度相对本征InFeO3没有明显的变... 采用基于第一性原理的密度泛函理论和Hubbard修正方法(DFT+U)计算了多铁材料InFeO3和In2FeCrO6的电子结构和光吸收性质。计算结果表明,Cr掺杂InFeO3的形成能比BiFeO3要低,相对容易完成掺杂,In2FeCrO6带隙宽度相对本征InFeO3没有明显的变化,但能带的色散变小,促进了可见光吸收。通过态密度分析可知,In2FeCrO6中CBM的Fe-3d能级比InFeO3的CBM的Fe-3d能级占据数变小,局域化程度降低,能带变得比较平缓。在InFeO3和In2FeCrO6体系中,Fe和Cr的化合价约为1.7+,Fe-O和Cr-O之间的库伦作用和成键程度差异性不大,导致两者的带隙变化不明显。光吸收谱分析表明,在入射光能量2.1~2.75 eV范围内,Cr的掺入改善了InFeO3的可见光的吸收性能。 展开更多
关键词 第一性原理 infeo3 In2FeCrO6 电子结构
下载PDF
Homologous layered InFeO3(ZnO)m:new promising abradable seal coating materials 被引量:6
2
作者 Wei-Wei Qu Xiao-Xuan Zhang +1 位作者 Bi-Fei Yuan Li-Dong Zhao 《Rare Metals》 SCIE EI CAS CSCD 2018年第2期79-94,共16页
As promising abradable seal coating materials used in high temperature range, the homologous layered InFeO3(ZnO)m (m = 1, 2, 3...20) have attracted great attention. In this short review, we summary the research pr... As promising abradable seal coating materials used in high temperature range, the homologous layered InFeO3(ZnO)m (m = 1, 2, 3...20) have attracted great attention. In this short review, we summary the research progress in InFeO3(ZnO)m that were developed in our group. We first introduced a series of conventional abradable seal coating materials as a research motivation. Second, the phase composition and crystal structures of lnFeO3(ZnO)m system were presented. Then, their thermophysical properties, as the most important part, were introduced in detail. At last, the mechanical properties such as hardness, friction coefficient, erosion wear resistance of InFeO3(ZnO)m system were also described. Our summary indicates that InFeO3(ZnO)m sys- tems are promising abradable seal coating materials. 展开更多
关键词 Abradable seal coating infeo3(ZnO)m Thermal conductivity Thermal expansion coefficient Mechanical properties
原文传递
上一页 1 下一页 到第
使用帮助 返回顶部