基于第一性原理,利用Materials Studio计算软件中CASTEP软件包构建出双钙钛矿材料BaFe0.5Nb0.5O3的4种位形,研究B位有序无序对其结构和物理性能的影响.通过GGA+PBE关联函数对4种位形结构分别进行几何优化和能量优化,根据能量最低原理,获得最终优化后的几何结构与各项物理性能.计算结果表明:反铁磁的能量最低且为半导体,为最优的几何结构,并且通过紫外可见吸收实验证明了带隙的存在;铁磁结构与反铁磁结构自旋存在夹角,属于半金属;在费米能级附近,d电子与p电子的相互作用明显,对态密度的贡献最大;在低频率范围内,反铁磁结构Ba-AFM出现吸收峰最早,但吸收峰强度最低.
Based on the first principle calculations,the four kinds of B-site order or disorder BaFe0.5Nb0.5O3 were constructed using the CASTEP software package,the impacts of the order and disorder at B sites on the structure and physical properties of the BaFe0.5Nb0.5O3 perovskite were investigated.The exchange-correlation potential with Perdew-Burke-Ernzerhof(PBE)gradient corrected functional is adopted.Calculated results show that the antiferromagnetic configuration exhibits the direct band with a minimum- DOI:10.3969/j.issn.1000-1565.2017.06.007基于第一性原理的钙钛矿BaFe0.5Nb0.5O3B位的有序结构纪登辉1,张娅1,王淑玲2,李秀玲3,张聪敏1,曾志伟1(1.六盘水师范学院 电气工程学院,六盘水市光电信息技术重点实验室,贵州 六盘水 553004;2.河北工程大学 数理科学与工程学院,河北 邯郸 056038;3.河北师范大学 物理科学与信息工程学院,河北省新型薄膜材料实验室,河北 石家庄 050024)摘 要:基于第一性原理,利用Materials Studio计算软件中CASTEP软件包构建出双钙钛矿材料BaFe0.5Nb0.5O3的4种位形,研究B位有序无序对其结构和物理性能的影响.通过GGA+PBE关联函数对4种位形结构分别进行几何优化和能量优化,根据能量最低原理,获得最终优化后的几何结构与各项物理性能.计算结果表明:反铁磁的能量最低且为半导体,为最优的几何结构,并且通过紫外可见吸收实验证明了带隙的存在;铁磁结构与反铁磁结构自旋存在夹角,属于半金属;在费米能级附近,d电子与p电子的相互作用明显,对态密度的贡献最大;在低频率范围内,反铁磁结构Ba-AFM出现吸收峰最早,但吸收峰强度最低.关键词:双钙钛矿;第一性原理;带隙;能量最低原理;态密度中图分类号:O469 文献标志码:A 文章编号:1000-1565(2017)06-0595-10First principle study of the B-site ordered structureperovskite BaFe0.5Nb0.5O3JI Denghui1,ZHANG Ya1,WANG Shuling2,LI Xiuling3,ZHANG Congmin1,ZENG Zhiwei1(1.The Key Laboratory of Opt-electrical InformationTechnology of Liupanshui City,School of Physics and Electronic Science,Liupanshui Normal University,Liupanshui 553004,China;2.School of Science of Hebei University of Engineering,Hebei University of Engineering,Handan 056038,China;3.Hebei Advanced Thin Films Laboratory,College of Physics andInformation Engineering,Hebei Normal University,Shijiazhuang 050024,China)Abstract: Based on the first principle calculations,the four kinds of B-site order or disorder BaFe0.5Nb0.5O3 were constructed using the CASTEP software package,the impacts of the order and disorder at B sites on the structure and physical properties of the BaFe0.5Nb0.5O3 perovskite were investigated.The exchange-correlation potential with Perdew-Burke-Ernzerhof(PBE)gradient corrected functional is adopted.Calculated results show that the antiferromagnetic configuration exhibits the direct band with a minimum- 收稿日期:2016-06-11 基金项目:国家自然科学基金资助项目(11504078); 六盘水师范学院高层次人才科研启动基金(LPSSYKYJJ201404);贵州省教育厅自然科学重点研究项目(KY2015379); 六盘水师范学院MIT创新团队项目(LPSSYKJTD201402);六盘水师范学院物理电子学院级重点学科(LPSSYZDXK201502);贵州省科技厅联合基金(LH［2014］7449,LH［2014］7456) 第一作者:纪登辉(1985—),男,河北平泉人,六盘水师范学院讲师理学博士,主要从事磁性纳米功能材料研究.E-mail:jidenghui2007@163.com第6期纪登辉等:基于第一性原理的钙钛矿BaFe0.5Nb0.5O3B位的有序结构energy,which is consistent with the Uv-vis absorption experiment result.Near the Fermi level,the interaction between d and p electron contributes the most to the density of states.At the low frequency range,antiferromagnetic configuration possesses the lowest absorption peak location,and the weakest intensity.
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