...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Optical Materials >The study of the electronic properties of Bi0.5Na0.5TiO3, Bi0.5Na0.5Ti0.5Zr0.503 and Bi0.5Na0.5ZrO3 compounds and comparing their structures
【24h】

The study of the electronic properties of Bi0.5Na0.5TiO3, Bi0.5Na0.5Ti0.5Zr0.503 and Bi0.5Na0.5ZrO3 compounds and comparing their structures

机译：Bi0.5Na0.5TiO3，Bi0.5Na0.5Ti0.5Zr0.503和Bi0.5Na0.5ZrO3化合物的电子性质的研究及其结构比较

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

This paper analyzes electronic properties of BNT, BNTZ, and BNZ compounds under the framework of Density Functional Theory (DFT), using the Full Potential method and Linearized Augmented Plane wave (FP-LAPW) and the Generalized Gradient Approximation (GGA). The optimized superlattice of compounds BNT, BNTZ, BNZ are made with lattice constants a = b = 5.5419, c = 7.7526 and a = b = 5.6884, c = 16.0417 and a = b = 5.7583, c = 8.1096 with space group of P4bm, accordingly. Electron density calculated from these two compounds demonstrates that substituting Zr atoms with Ti changes ionic bonding strength of atoms. Moreover, the type of chemical bonding for each atomic determined in the structure separately. Calculating density of states and band structure, while electron configuration energy gaps in compounds BNTZ and BNZ are 1.7eV and 1.45 eV, respectively, the energy gaps of BNT is 1.9 eV. Density of states and band structure also demonstrate that there is a strong hybridization among the atomic orbitals of O, Ti, and Zr close to the Fermi energy. (C) 2017 Elsevier B.V. All rights reserved.
机译：本文在密度泛函理论（DFT）的框架下，使用全势方法，线性化增强平面波（FP-LAPW）和广义梯度近似（GGA）分析了BNT，BNTZ和BNZ化合物的电子性质。化合物BNT，BNTZ，BNZ的优化超晶格的晶格常数为a = b = 5.5419，c = 7.7526和a = b = 5.6884，c = 16.0417和a = b = 5.7583，c = 8.1096，空间组为P4bm，相应地。由这两种化合物计算出的电子密度表明，用Ti取代Zr原子会改变原子的离子键强度。此外，每个原子的化学键类型在结构中分别确定。计算态密度和能带结构，化合物BNTZ和BNZ中的电子构型能隙分别为1.7eV和1.45eV，而BNT的能隙为1.9eV。状态和能带结构的密度还表明，在接近费米能的O，Ti和Zr原子轨道之间存在强杂化。 （C）2017 Elsevier B.V.保留所有权利。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号