Orbital-hybridization-created optical excitations in Li2GeO3

Abstract The three-dimensional ternary Li2GeO3 compound presents various unusual essential properties. The main features are thoroughly explored from the first-principles calculations. The concise pictures, the critical orbital hybridizations in Li–O and Ge–O bonds, are clearly examined through the...

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Autores principales:	Vo Khuong Dien, Hai Duong Pham, Ngoc Thanh Thuy Tran, Nguyen Thi Han, Thi My Duyen Huynh, Thi Dieu Hien Nguyen, Ming Fa-Lin
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/5e09c8bbc59542a7a5041719ed50d9ac
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spelling	oai:doaj.org-article:5e09c8bbc59542a7a5041719ed50d9ac2021-12-02T13:19:30ZOrbital-hybridization-created optical excitations in Li2GeO310.1038/s41598-021-84506-02045-2322https://doaj.org/article/5e09c8bbc59542a7a5041719ed50d9ac2021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-84506-0https://doaj.org/toc/2045-2322Abstract The three-dimensional ternary Li2GeO3 compound presents various unusual essential properties. The main features are thoroughly explored from the first-principles calculations. The concise pictures, the critical orbital hybridizations in Li–O and Ge–O bonds, are clearly examined through the optimal geometric structure, the atom-dominated electronic energy spectrum, the spatial charge densities, the atom and orbital-decomposed van Hove singularities, and the strong optical responses. The unusual optical transitions cover the red-shift optical gap, various frequency-dependent absorption structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, reflectance spectra, and absorption coefficients. Optical excitations, depending on the directions of electric polarization, are strongly affected by excitonic effects. The close combinations of electronic and optical properties can identify a significant orbital hybridization for each available excitation channel. The developed theoretical framework will be very useful in fully understanding the diverse phenomena of other emergent materials.Vo Khuong DienHai Duong PhamNgoc Thanh Thuy TranNguyen Thi HanThi My Duyen HuynhThi Dieu Hien NguyenMing Fa-LinNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Vo Khuong Dien Hai Duong Pham Ngoc Thanh Thuy Tran Nguyen Thi Han Thi My Duyen Huynh Thi Dieu Hien Nguyen Ming Fa-Lin Orbital-hybridization-created optical excitations in Li2GeO3
description	Abstract The three-dimensional ternary Li2GeO3 compound presents various unusual essential properties. The main features are thoroughly explored from the first-principles calculations. The concise pictures, the critical orbital hybridizations in Li–O and Ge–O bonds, are clearly examined through the optimal geometric structure, the atom-dominated electronic energy spectrum, the spatial charge densities, the atom and orbital-decomposed van Hove singularities, and the strong optical responses. The unusual optical transitions cover the red-shift optical gap, various frequency-dependent absorption structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, reflectance spectra, and absorption coefficients. Optical excitations, depending on the directions of electric polarization, are strongly affected by excitonic effects. The close combinations of electronic and optical properties can identify a significant orbital hybridization for each available excitation channel. The developed theoretical framework will be very useful in fully understanding the diverse phenomena of other emergent materials.
format	article
author	Vo Khuong Dien Hai Duong Pham Ngoc Thanh Thuy Tran Nguyen Thi Han Thi My Duyen Huynh Thi Dieu Hien Nguyen Ming Fa-Lin
author_facet	Vo Khuong Dien Hai Duong Pham Ngoc Thanh Thuy Tran Nguyen Thi Han Thi My Duyen Huynh Thi Dieu Hien Nguyen Ming Fa-Lin
author_sort	Vo Khuong Dien
title	Orbital-hybridization-created optical excitations in Li2GeO3
title_short	Orbital-hybridization-created optical excitations in Li2GeO3
title_full	Orbital-hybridization-created optical excitations in Li2GeO3
title_fullStr	Orbital-hybridization-created optical excitations in Li2GeO3
title_full_unstemmed	Orbital-hybridization-created optical excitations in Li2GeO3
title_sort	orbital-hybridization-created optical excitations in li2geo3
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/5e09c8bbc59542a7a5041719ed50d9ac
work_keys_str_mv	AT vokhuongdien orbitalhybridizationcreatedopticalexcitationsinli2geo3 AT haiduongpham orbitalhybridizationcreatedopticalexcitationsinli2geo3 AT ngocthanhthuytran orbitalhybridizationcreatedopticalexcitationsinli2geo3 AT nguyenthihan orbitalhybridizationcreatedopticalexcitationsinli2geo3 AT thimyduyenhuynh orbitalhybridizationcreatedopticalexcitationsinli2geo3 AT thidieuhiennguyen orbitalhybridizationcreatedopticalexcitationsinli2geo3 AT mingfalin orbitalhybridizationcreatedopticalexcitationsinli2geo3
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Orbital-hybridization-created optical excitations in Li2GeO3

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