First-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO3-type ZnTiO3

Abstract The newly synthesized LN-type ZnTiO3 (J. Am. Chem. Soc. 2014, 136, 2748) contains cations with the electronic configurations nd10 (Zn2+: 3d10) along with second-order Jahn-Teller (SOJT) nd0 (Ti4+: 3d0) cations. This is different from traditional ferroelectrics with the electric configuratio...

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Autores principales:	Jing Zhang, Bin Xu, Yu-Sheng Wang, Zhen Qin, San-Huang Ke
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/52a9dff2493b4f3787247ad8f9b2d158
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spelling	oai:doaj.org-article:52a9dff2493b4f3787247ad8f9b2d1582021-12-02T15:09:49ZFirst-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO3-type ZnTiO310.1038/s41598-019-53986-62045-2322https://doaj.org/article/52a9dff2493b4f3787247ad8f9b2d1582019-11-01T00:00:00Zhttps://doi.org/10.1038/s41598-019-53986-6https://doaj.org/toc/2045-2322Abstract The newly synthesized LN-type ZnTiO3 (J. Am. Chem. Soc. 2014, 136, 2748) contains cations with the electronic configurations nd10 (Zn2+: 3d10) along with second-order Jahn-Teller (SOJT) nd0 (Ti4+: 3d0) cations. This is different from traditional ferroelectrics with the electric configurations of d0 transition metal ions or/and lone pair electrons of ns2. Using a first-principles approach based on density functional theory, we investigate the electronic structure, zone-center phonon modes, piezoelectric and nonlinear optical properties of the LiNbO3-type ZnTiO3. The electronic structure indicates that this compound is a wide direct-band-gap insulator. The results reveal that this compound is a good ferroelectric material with a large spontaneous polarization of 90.43μC/cm2. The Raman scattering peaks of A1 and E modes are assigned to their zone-center optical modes. Additionally, the large piezoelectric and nonlinear optical susceptibilities reveal that LiNbO3-type ZnTiO3 is a high-performance lead-free piezoelectric and nonlinear optical crystal.Jing ZhangBin XuYu-Sheng WangZhen QinSan-Huang KeNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 9, Iss 1, Pp 1-14 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Jing Zhang Bin Xu Yu-Sheng Wang Zhen Qin San-Huang Ke First-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO3-type ZnTiO3
description	Abstract The newly synthesized LN-type ZnTiO3 (J. Am. Chem. Soc. 2014, 136, 2748) contains cations with the electronic configurations nd10 (Zn2+: 3d10) along with second-order Jahn-Teller (SOJT) nd0 (Ti4+: 3d0) cations. This is different from traditional ferroelectrics with the electric configurations of d0 transition metal ions or/and lone pair electrons of ns2. Using a first-principles approach based on density functional theory, we investigate the electronic structure, zone-center phonon modes, piezoelectric and nonlinear optical properties of the LiNbO3-type ZnTiO3. The electronic structure indicates that this compound is a wide direct-band-gap insulator. The results reveal that this compound is a good ferroelectric material with a large spontaneous polarization of 90.43μC/cm2. The Raman scattering peaks of A1 and E modes are assigned to their zone-center optical modes. Additionally, the large piezoelectric and nonlinear optical susceptibilities reveal that LiNbO3-type ZnTiO3 is a high-performance lead-free piezoelectric and nonlinear optical crystal.
format	article
author	Jing Zhang Bin Xu Yu-Sheng Wang Zhen Qin San-Huang Ke
author_facet	Jing Zhang Bin Xu Yu-Sheng Wang Zhen Qin San-Huang Ke
author_sort	Jing Zhang
title	First-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO3-type ZnTiO3
title_short	First-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO3-type ZnTiO3
title_full	First-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO3-type ZnTiO3
title_fullStr	First-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO3-type ZnTiO3
title_full_unstemmed	First-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO3-type ZnTiO3
title_sort	first-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of linbo3-type zntio3
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/52a9dff2493b4f3787247ad8f9b2d158
work_keys_str_mv	AT jingzhang firstprinciplesinvestigationoftheferroelectricpiezoelectricandnonlinearopticalpropertiesoflinbo3typezntio3 AT binxu firstprinciplesinvestigationoftheferroelectricpiezoelectricandnonlinearopticalpropertiesoflinbo3typezntio3 AT yushengwang firstprinciplesinvestigationoftheferroelectricpiezoelectricandnonlinearopticalpropertiesoflinbo3typezntio3 AT zhenqin firstprinciplesinvestigationoftheferroelectricpiezoelectricandnonlinearopticalpropertiesoflinbo3typezntio3 AT sanhuangke firstprinciplesinvestigationoftheferroelectricpiezoelectricandnonlinearopticalpropertiesoflinbo3typezntio3
_version_	1718387751769866240

First-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO3-type ZnTiO3

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