The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations

The electronic structure and optical properties of Ca3(Mn1−xTix)2O7 (x=0, 1/8, 2/8, 3/8, 4/8) were studied by first-principle calculations within the generalized gradient approximation approaches (GGA). The lattice constants of Ca3(Mn1−xTix)2O7 increase with the increase of Ti4+ content caused by th...

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Main Authors: Fengqi Wang, Wei Cai, Chunlin Fu, Rongli Gao, Gang Chen, Xiaoling Deng, Zhenhua Wang, Chaoyang Zhang
Format: Article
Language:English
Published: World Scientific Publishing 2019-02-01
Series:Journal of Advanced Dielectrics
Subjects:
Online Access:http://www.worldscientific.com/doi/pdf/10.1142/S2010135X19500073
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spelling doaj-1f5b425a671342b8a0e4de1ce37e6ced2020-11-25T01:56:44ZengWorld Scientific PublishingJournal of Advanced Dielectrics2010-135X2010-13682019-02-01911950007-11950007-810.1142/S2010135X1950007310.1142/S2010135X19500073The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculationsFengqi Wang0Wei Cai1Chunlin Fu2Rongli Gao3Gang Chen4Xiaoling Deng5Zhenhua Wang6Chaoyang Zhang7School of Metallurgical and Materials Engineering, Chongqing University of Science and Technology, Chongqing 401331, P. R. ChinaSchool of Metallurgical and Materials Engineering, Chongqing University of Science and Technology, Chongqing 401331, P. R. ChinaSchool of Metallurgical and Materials Engineering, Chongqing University of Science and Technology, Chongqing 401331, P. R. ChinaSchool of Metallurgical and Materials Engineering, Chongqing University of Science and Technology, Chongqing 401331, P. R. ChinaSchool of Metallurgical and Materials Engineering, Chongqing University of Science and Technology, Chongqing 401331, P. R. ChinaSchool of Metallurgical and Materials Engineering, Chongqing University of Science and Technology, Chongqing 401331, P. R. ChinaSchool of Metallurgical and Materials Engineering, Chongqing University of Science and Technology, Chongqing 401331, P. R. ChinaInstitute of Chemical Materials, China Academy of Engineering Physics, Mianyang, Sichuan 621900, P. R. ChinaThe electronic structure and optical properties of Ca3(Mn1−xTix)2O7 (x=0, 1/8, 2/8, 3/8, 4/8) were studied by first-principle calculations within the generalized gradient approximation approaches (GGA). The lattice constants of Ca3(Mn1−xTix)2O7 increase with the increase of Ti4+ content caused by the substitution of Ti4+ with larger ionic radius for Mn4+. Ca3(Mn1−xTix)2O7 is a direct band gap semiconductor, and the band gap (Eg) increases with the increase of Ti4+ content. From the density of states, the introduction of Ti-3d states can weaken the effects of Mn-3d states on the bottom of conduction band and has little influence on O-2p states on the top of valence band. The introduction of nonmagnetic Ti4+ ions can weaken the magnetism of Ca3(Mn1−xTix)2O7. According to the Mulliken population analysis, it is found that the introduction of Ti4+ enhances the electronic accepting capacity of oxygen ions and enhances the electronic losing capacity of manganese ions. The bond strength of Ti–O covalent bond is stronger than that of Mn–O covalent bond. Furthermore, the optical properties of Ca3(Mn1−xTix)2O7 was calculated. As Ti4+ content increases, the absorption edge of Ca3(Mn1−xTix)2O7 has a blue shift, the static refractive index n0 decreases, the static dielectric constant ε1(0) decreases, the position of loss peak moves to higher energy.http://www.worldscientific.com/doi/pdf/10.1142/S2010135X19500073First-principleCa3(Mn1−xTix)2O7band structuredensity of statesoptical properties
collection DOAJ
language English
format Article
sources DOAJ
author Fengqi Wang
Wei Cai
Chunlin Fu
Rongli Gao
Gang Chen
Xiaoling Deng
Zhenhua Wang
Chaoyang Zhang
spellingShingle Fengqi Wang
Wei Cai
Chunlin Fu
Rongli Gao
Gang Chen
Xiaoling Deng
Zhenhua Wang
Chaoyang Zhang
The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations
Journal of Advanced Dielectrics
First-principle
Ca3(Mn1−xTix)2O7
band structure
density of states
optical properties
author_facet Fengqi Wang
Wei Cai
Chunlin Fu
Rongli Gao
Gang Chen
Xiaoling Deng
Zhenhua Wang
Chaoyang Zhang
author_sort Fengqi Wang
title The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations
title_short The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations
title_full The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations
title_fullStr The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations
title_full_unstemmed The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations
title_sort electronic structure and optical properties of ca3(mn1−xtix)2o7from first-principle calculations
publisher World Scientific Publishing
series Journal of Advanced Dielectrics
issn 2010-135X
2010-1368
publishDate 2019-02-01
description The electronic structure and optical properties of Ca3(Mn1−xTix)2O7 (x=0, 1/8, 2/8, 3/8, 4/8) were studied by first-principle calculations within the generalized gradient approximation approaches (GGA). The lattice constants of Ca3(Mn1−xTix)2O7 increase with the increase of Ti4+ content caused by the substitution of Ti4+ with larger ionic radius for Mn4+. Ca3(Mn1−xTix)2O7 is a direct band gap semiconductor, and the band gap (Eg) increases with the increase of Ti4+ content. From the density of states, the introduction of Ti-3d states can weaken the effects of Mn-3d states on the bottom of conduction band and has little influence on O-2p states on the top of valence band. The introduction of nonmagnetic Ti4+ ions can weaken the magnetism of Ca3(Mn1−xTix)2O7. According to the Mulliken population analysis, it is found that the introduction of Ti4+ enhances the electronic accepting capacity of oxygen ions and enhances the electronic losing capacity of manganese ions. The bond strength of Ti–O covalent bond is stronger than that of Mn–O covalent bond. Furthermore, the optical properties of Ca3(Mn1−xTix)2O7 was calculated. As Ti4+ content increases, the absorption edge of Ca3(Mn1−xTix)2O7 has a blue shift, the static refractive index n0 decreases, the static dielectric constant ε1(0) decreases, the position of loss peak moves to higher energy.
topic First-principle
Ca3(Mn1−xTix)2O7
band structure
density of states
optical properties
url http://www.worldscientific.com/doi/pdf/10.1142/S2010135X19500073
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