Title: Theoretical study of structural, elastic, electronic properties, and dispersion of optical functions of hexagonal ZnTiO<sub>3</sub>
Abstract: physica status solidi (b)Volume 250, Issue 9 p. 1810-1815 Original Paper Theoretical study of structural, elastic, electronic properties, and dispersion of optical functions of hexagonal ZnTiO3 Qi-Jun Liu, Corresponding Author Qi-Jun Liu Bond and Band Engineering Group, Institute of High Temperature and High Pressure Physics, School of Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031 P. R. ChinaCorresponding author: e-mail: [email protected] Phone: +86-028-87601758, Fax: +86-028-87601758Search for more papers by this authorNing-Chao Zhang, Ning-Chao Zhang Institute of High Temperature and High Pressure Physics, Southwest Jiaotong University, Chengdu, Sichuan 610031 P. R. ChinaSearch for more papers by this authorFu-Sheng Liu, Fu-Sheng Liu Institute of High Temperature and High Pressure Physics, Southwest Jiaotong University, Chengdu, Sichuan 610031 P. R. ChinaSearch for more papers by this authorHong-Yan Wang, Hong-Yan Wang Institute of High Temperature and High Pressure Physics, Southwest Jiaotong University, Chengdu, Sichuan 610031 P. R. ChinaSearch for more papers by this authorZheng-Tang Liu, Zheng-Tang Liu State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072 P. R. ChinaSearch for more papers by this author Qi-Jun Liu, Corresponding Author Qi-Jun Liu Bond and Band Engineering Group, Institute of High Temperature and High Pressure Physics, School of Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031 P. R. ChinaCorresponding author: e-mail: [email protected] Phone: +86-028-87601758, Fax: +86-028-87601758Search for more papers by this authorNing-Chao Zhang, Ning-Chao Zhang Institute of High Temperature and High Pressure Physics, Southwest Jiaotong University, Chengdu, Sichuan 610031 P. R. ChinaSearch for more papers by this authorFu-Sheng Liu, Fu-Sheng Liu Institute of High Temperature and High Pressure Physics, Southwest Jiaotong University, Chengdu, Sichuan 610031 P. R. ChinaSearch for more papers by this authorHong-Yan Wang, Hong-Yan Wang Institute of High Temperature and High Pressure Physics, Southwest Jiaotong University, Chengdu, Sichuan 610031 P. R. ChinaSearch for more papers by this authorZheng-Tang Liu, Zheng-Tang Liu State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072 P. R. ChinaSearch for more papers by this author First published: 16 May 2013 https://doi.org/10.1002/pssb.201349093Citations: 11Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Abstract Structural, elastic, mechanical, electronic properties, and dispersion of optical functions of hexagonal ZnTiO3 have been investigated from first-principles within density-functional theory (DFT) using the norm-conserving pseudopotentials method, within the generalized gradient approximation (GGA) to the exchange-correlation functional. The calculated structural parameters agree with the available experimental and theoretical results. The elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Lamé's constants as well as mechanical stability have been studied, indicating that hexagonal ZnTiO3 is mechanically stable, anisotropic, and ductile. The electronic structure and chemical bonding of hexagonal ZnTiO3 have been analyzed according to the calculated energy band structure, density of states (DOS), and charge populations. Dispersion of optical functions is shown and analyzed, including the complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and optical conductivity. Citing Literature Volume250, Issue9September 2013Pages 1810-1815 RelatedInformation
Publication Year: 2013
Publication Date: 2013-05-16
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 15
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