铋层状共生结构铁电体Bi7Ti4NbO21的第一性原理计算

doi:10.3724/SP.J.1077.2014.12719

无机材料学报 ›› 2014, Vol. 29 ›› Issue (1): 38-42.DOI: 10.3724/SP.J.1077.2014.12719 CSTR: 32189.14.SP.J.1077.2014.12719

铋层状共生结构铁电体Bi₇Ti₄NbO₂₁的第一性原理计算

刘峰^{1, 2}, 陆毅青¹, 李永祥¹

(1. 中国科学院上海硅酸盐研究所, 无机功能材料与器件重点实验室, 上海 200050; 2. 中国科学院大学, 北京 100049)

收稿日期:2012-12-03 修回日期:2013-02-19 出版日期:2014-01-20 网络出版日期:2013-12-09
作者简介:刘峰(1987-), 男, 博士研究生. E-mail:liufeng@student.sic.ac.cn
基金资助:
国家自然科学基金重点项目(50932007); 上海市优秀学科带头人(10XD1404700)

First-principles Study of Intergrowth Bismuth Layer-structured Ferroelectric Bi₇Ti₄NbO₂₁

LIU Feng^{1, 2}, LU Yi-Qing¹, LI Yong-Xiang¹

(1. The Key Laboratory of Inorganic Functional Materials and Devices, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China; 2. University of Chinese Academy of Sciences, Beijing 100049, China)

Received:2012-12-03 Revised:2013-02-19 Published:2014-01-20 Online:2013-12-09
About author:LIU Feng.
Supported by:
National Natural Science Foundation of China (50932007); Program of Shanghai Subject Chief Scientist (10XD1404700)

摘要/Abstract

摘要： 铋层状共生结构铁电体Bi₇Ti₄NbO₂₁具有天然的超晶格结构。采用基于密度泛函(DFT)的第一性原理计算对Bi₇Ti₄NbO₂₁及其相关化合物进行了研究。计算得到Bi₇Ti₄NbO₂₁的生成焓为-56.21 eV, 带隙为0.796?eV, 而对于组成单元Bi₃TiNbO₉和Bi₄Ti₃O₁₂, 生成焓分别为-30.72和-43.32 eV, 带隙分别为2.535和2.436 eV。分析表明, 共生结构Bi₇Ti₄NbO₂₁相对于同组分的组成单元处于热力学亚稳态, 其钙钛矿层是电子电导的主要影响因素, 带隙相对于组成单元减小也是源于钙钛矿层的导带底的下移。

关键词: Bi₇Ti₄NbO₂₁, 共生结构铁电体, 第一性原理, 生成焓, 带隙

Abstract: Intergrowth bismuth layer-structured ferroelectric Bi₇Ti₄NbO₂₁ material (iBTN) is a natural super lattice structure with excellent properties. Ferroelectric iBTN and parent compounds Bi₃TiNbO₉(BTN) and Bi₄Ti₃O₁₂ (BiT) were studied with first-principles method based on density functional theory (DFT). The band structures and the density of states of different compounds were calculated based on their optimized structures. The enthalpy of formation and band gaps of iBTN, BTN and BiT are -56.21, -30.72, -43.32 eV and 0.796, 2.535, 2.436 eV, respectively. The analysis shows that the intergrowth structure iBTN stays at a thermodynamic metastable state in relative to BTN and BiT. The electronic conductivity of iBTN is mainly depended on the perovskite layers, and the narrowed band gap is attributed to the down shift of the bottom of the conduction band. Detailed partial density of states of iBTN shows that different perovskite layers have different effects on the conduction band which suggests that the electrons choose their transportation channels in this material. This study can improve the understanding of the intergrowth mechanism and the influence between the structure and the electronic properties of iBTN.

Key words: Bi₇Ti₄NbO₂₁, intergrowth bismuth layer-structured ferroelectric, first-principles, enthalpy of formation, band gap

中图分类号:

TQ174

刘峰, 陆毅青, 李永祥. 铋层状共生结构铁电体Bi₇Ti₄NbO₂₁的第一性原理计算[J]. 无机材料学报, 2014, 29(1): 38-42.

LIU Feng, LU Yi-Qing, LI Yong-Xiang. First-principles Study of Intergrowth Bismuth Layer-structured Ferroelectric Bi₇Ti₄NbO₂₁[J]. Journal of Inorganic Materials, 2014, 29(1): 38-42.

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铋层状共生结构铁电体Bi₇Ti₄NbO₂₁的第一性原理计算

First-principles Study of Intergrowth Bismuth Layer-structured Ferroelectric Bi₇Ti₄NbO₂₁

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