Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4

The crystal structure, electronic structure and optical properties of SmTaO4 were identified through an experimental method and first principles calculation. X-ray powder diffraction (XRD) and a spectrophotometer were used to characterize the crystal structure, reflectivity and band gap of this mate...

Full description

Bibliographic Details
Main Authors:	Song Wang, Miao Jiang, Lihong Gao, Zhuang Ma, Fuchi Wang
Format:	Article
Language:	English
Published:	MDPI AG 2016-01-01
Series:	Materials
Subjects:	crystal structure electronic structure optical properties first principles calculation
Online Access:	http://www.mdpi.com/1996-1944/9/1/55

id	doaj-6a036f11bd394c2496b3fd3d8fb39334
record_format	Article
spelling	doaj-6a036f11bd394c2496b3fd3d8fb393342020-11-24T22:01:41ZengMDPI AGMaterials1996-19442016-01-01915510.3390/ma9010055ma9010055Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4Song Wang0Miao Jiang1Lihong Gao2Zhuang Ma3Fuchi Wang4School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaThe crystal structure, electronic structure and optical properties of SmTaO4 were identified through an experimental method and first principles calculation. X-ray powder diffraction (XRD) and a spectrophotometer were used to characterize the crystal structure, reflectivity and band gap of this material; furthermore, the electronic structure and optical properties were investigated according to three exchange-correlation potentials, LDA, GGA and GGA + U. Results show that the SmTaO4 calcined at 1400 °C with the solid-state reaction method is in monoclinic phase in the space group I2/a. In addition, the calculated lattice parameters are consistent with the experimental values. The electron transitions among the O 2p states, Sm 4f states and Ta 5d states play a key role in the dielectric function, refractive index, absorption coefficient and reflectivity of SmTaO4. The calculation of first principles provides considerable insight into the relationship between the electronic structure and optical properties of this material.http://www.mdpi.com/1996-1944/9/1/55crystal structureelectronic structureoptical propertiesfirst principles calculation
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Song Wang Miao Jiang Lihong Gao Zhuang Ma Fuchi Wang
spellingShingle	Song Wang Miao Jiang Lihong Gao Zhuang Ma Fuchi Wang Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4 Materials crystal structure electronic structure optical properties first principles calculation
author_facet	Song Wang Miao Jiang Lihong Gao Zhuang Ma Fuchi Wang
author_sort	Song Wang
title	Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4
title_short	Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4
title_full	Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4
title_fullStr	Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4
title_full_unstemmed	Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4
title_sort	theoretical and experimental studies on the crystal structure, electronic structure and optical properties of smtao4
publisher	MDPI AG
series	Materials
issn	1996-1944
publishDate	2016-01-01
description	The crystal structure, electronic structure and optical properties of SmTaO4 were identified through an experimental method and first principles calculation. X-ray powder diffraction (XRD) and a spectrophotometer were used to characterize the crystal structure, reflectivity and band gap of this material; furthermore, the electronic structure and optical properties were investigated according to three exchange-correlation potentials, LDA, GGA and GGA + U. Results show that the SmTaO4 calcined at 1400 °C with the solid-state reaction method is in monoclinic phase in the space group I2/a. In addition, the calculated lattice parameters are consistent with the experimental values. The electron transitions among the O 2p states, Sm 4f states and Ta 5d states play a key role in the dielectric function, refractive index, absorption coefficient and reflectivity of SmTaO4. The calculation of first principles provides considerable insight into the relationship between the electronic structure and optical properties of this material.
topic	crystal structure electronic structure optical properties first principles calculation
url	http://www.mdpi.com/1996-1944/9/1/55
work_keys_str_mv	AT songwang theoreticalandexperimentalstudiesonthecrystalstructureelectronicstructureandopticalpropertiesofsmtao4 AT miaojiang theoreticalandexperimentalstudiesonthecrystalstructureelectronicstructureandopticalpropertiesofsmtao4 AT lihonggao theoreticalandexperimentalstudiesonthecrystalstructureelectronicstructureandopticalpropertiesofsmtao4 AT zhuangma theoreticalandexperimentalstudiesonthecrystalstructureelectronicstructureandopticalpropertiesofsmtao4 AT fuchiwang theoreticalandexperimentalstudiesonthecrystalstructureelectronicstructureandopticalpropertiesofsmtao4
_version_	1725839015148519424

Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4

Similar Items