Anisotropy optical properties of KSr2Nb5O15 lead-free ferroelectrics: First-principle calculations

被引：15

作者：

Chen, Qian ^{[1
]}

Xu, Jie ^{[1
]}

Cao, Shuyao ^{[1
]}

Fu, Maosen ^{[1
]}

Wang, Min ^{[1
]}

Gao, Feng ^{[1
]}

机构：

[1] Northwestern Polytech Univ, NPU QMUL Joint Res Inst Adv Mat & Struct, State Key Lab Solidificat Proc,Sch Mat Sci & Engn, MITT Key Lab Radiat Detect Mat & Devices,USI Inst, Xian 710072, Shaanxi, Peoples R China

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2018年 / 122卷

基金：

中国国家自然科学基金;

关键词：

KSr2Nb5O15; First principles calculation; Dielectric function; Optical properties; Anisotropy; ELECTRICAL-PROPERTIES; WATER DECOMPOSITION; CERAMICS; NIOBATE; CRYSTAL; MICROSTRUCTURE; BARIUM;

D O I：

10.1016/j.jpcs.2018.06.022

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electronic and optical properties of KSr2Nb5O15 (KSN) are investigated via first principle calculations along (100), (010), and (001) directions. The results show that KSN has a huge anisotropy in optical properties with a larger dielectric constant, reflectivity, refractive index and extinction coefficient at (001) direction than that at (100) and (010) directions, suggesting much easier transition of electrons at (001) direction. Dielectric function and conductivity calculation results verify that electronic transition mainly appears between Nb-4d and O-2p state. KSN is transparent in the range of 0-2.3 eV, while shows refractivity in the range of 2.5-5 eV and shows favorable reflectivity in the range of 3.6-7.8 eV. These theoretical insights into the microscopic intrinsic properties of KSN would provide fundament for further understanding KSN materials and broadening its application fields.

引用

页码：130 / 136

页数：7

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