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

共 38 条

[1] Electrical properties of textured potassium strontium niobate (KSr2Nb5O15) ceramics fabricated by reactive templated grain growth
Alkoy, Sedat
Duran, Cihangir
Hall, David A.
[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2008, 91 (05) : 1597 - 1602
[2] Synthesis, crystal structure, and photocatalytical properties of Ba3Ta5O14N
Anke, B.
Bredow, T.
Soldat, J.
Wark, M.
Lerch, M.
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 2016, 233 : 282 - 288
[3] TETRAGONAL TUNGSTEN BRONZE NIOBATE, K0.2SR0.4NBO3 - A NEW MATERIAL FOR CAPACITORS WITH FLAT DIELECTRIC CURVES
BOUFROU, B
DESGARDIN, G
RAVEAU, B
[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1991, 74 (11) : 2809 - 2814
[4] [岑伟富 Cen Weifu], 2014, [固体电子学研究与进展, Research & Progress of Solid State Electronics], V34, P249
[5] Investigation of anisotropic mechanical properties of textured KSr2Nb5O15 ceramics via ab-initio calculation and nanoindentation
Chen, Qian
Gao, Feng
Csanadi, Tamas
Xu, Jie
Fu, Maosen
Wang, Min
Dusza, Jan
[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2018, 101 (11) : 5138 - 5150
[6] SiGe/h-BN heterostructure with inspired electronic and optical properties: a first-principles study
Chen, Xianping
Sun, Xiang
Yang, D. G.
Meng, Ruishen
Tan, Chunjian
Yang, Qun
Liang, Qiuhua
Jiang, Junke
[J]. JOURNAL OF MATERIALS CHEMISTRY C, 2016, 4 (42) : 10082 - 10089
[7] Theoretical studies of the electronic structures and linear, nonlinear optics of K3-xLi2+xNb5O15 with x=0 and x=1
Cheng, WD
Chen, JT
Huang, JS
Zhang, QE
[J]. CHEMICAL PHYSICS LETTERS, 1996, 261 (1-2) : 66 - 74
[8] THE RELATION BETWEEN STRUCTURE AND FERROELECTRICITY IN LEAD BARIUM AND BARIUM STRONTIUM NIOBATES
FRANCOMBE, MH
[J]. ACTA CRYSTALLOGRAPHICA, 1960, 13 (02): : 131 - 140
[9] FERROELECTRIC AND OPTICAL PROPERTIES OF KSR2NB5O15
GIESS, EA
BURNS, G
OKANE, DF
SMITH, AW
[J]. APPLIED PHYSICS LETTERS, 1967, 11 (07) : 233 - +
[10] Growth and optical properties of high-quality and large-sized ultraviolet birefrigent crystal of Ba1-xSrxB2O4 (x=0.006-0.13) solid solution
Huang, Yisheng
Wang, Guojian
Zhang, Lizhen
Lin, Zhoubin
Wang, Guofu
[J]. JOURNAL OF CRYSTAL GROWTH, 2011, 324 (01) : 255 - 258

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