Band edge singularities and density of states in YTaO4 AND YNbO4

We study the structural and electronic properties of YTaO4 and YNbO4 by means of accurate first-principle total energy calculations. The calculations are based on density functional theory (DFT). The total energy, electronic band structure, and density of states are calculated via th...

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Autores principales:	Nazarov, Mihail, Zhbanov, A.
Formato:	article
Lenguaje:	EN
Publicado:	D.Ghitu Institute of Electronic Engineering and Nanotechnologies 2011
Materias:	Electronic properties Luminescence YTaO4 YNbO4 Physics QC1-999 Electronics TK7800-8360
Acceso en línea:	https://doaj.org/article/3afc76f535264911bff0d87584315430
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spelling	oai:doaj.org-article:3afc76f535264911bff0d875843154302021-11-21T12:02:51ZBand edge singularities and density of states in YTaO4 AND YNbO42537-63651810-648Xhttps://doaj.org/article/3afc76f535264911bff0d875843154302011-02-01T00:00:00Zhttps://mjps.nanotech.md/archive/2011/article/4303https://doaj.org/toc/1810-648Xhttps://doaj.org/toc/2537-6365We study the structural and electronic properties of YTaO4 and YNbO4 by means of accurate first-principle total energy calculations. The calculations are based on density functional theory (DFT). The total energy, electronic band structure, and density of states are calculated via the full potential linear-augmented plane wave approach, as implemented in the WIEN2K code, within the framework of DFT. The results show that the valence bands of tantalate and niobate systems are from O 2p states. Conduction bands are divided into two parts. The lower conduction band is mainly composed of Ta 5d or Nb 4d states and the upper conduction bands involve contribution mainly from Y 4d states of YTaO4 or YNbO4. The efficient band gaps in yttrium tantalate and niobate are determined about 4.8 and 4.1 eV, respectively. The agreement between the calculations and the experimental data is excellent. The efficient band gap and a simple model illustrating excitation and emission process in considered host lattices are discussed. Keywords: Electronic properties; YTaO4; YNbO4; Luminescence Nazarov, MihailZhbanov, A.D.Ghitu Institute of Electronic Engineering and NanotechnologiesarticleElectronic propertiesLuminescenceYTaO4YNbO4PhysicsQC1-999ElectronicsTK7800-8360ENMoldavian Journal of the Physical Sciences, Vol 10, Iss 1, Pp 52-58 (2011)
institution	DOAJ
collection	DOAJ
language	EN
topic	Electronic properties Luminescence YTaO4 YNbO4 Physics QC1-999 Electronics TK7800-8360
spellingShingle	Electronic properties Luminescence YTaO4 YNbO4 Physics QC1-999 Electronics TK7800-8360 Nazarov, Mihail Zhbanov, A. Band edge singularities and density of states in YTaO4 AND YNbO4
description	We study the structural and electronic properties of YTaO4 and YNbO4 by means of accurate first-principle total energy calculations. The calculations are based on density functional theory (DFT). The total energy, electronic band structure, and density of states are calculated via the full potential linear-augmented plane wave approach, as implemented in the WIEN2K code, within the framework of DFT. The results show that the valence bands of tantalate and niobate systems are from O 2p states. Conduction bands are divided into two parts. The lower conduction band is mainly composed of Ta 5d or Nb 4d states and the upper conduction bands involve contribution mainly from Y 4d states of YTaO4 or YNbO4. The efficient band gaps in yttrium tantalate and niobate are determined about 4.8 and 4.1 eV, respectively. The agreement between the calculations and the experimental data is excellent. The efficient band gap and a simple model illustrating excitation and emission process in considered host lattices are discussed. Keywords: Electronic properties; YTaO4; YNbO4; Luminescence
format	article
author	Nazarov, Mihail Zhbanov, A.
author_facet	Nazarov, Mihail Zhbanov, A.
author_sort	Nazarov, Mihail
title	Band edge singularities and density of states in YTaO4 AND YNbO4
title_short	Band edge singularities and density of states in YTaO4 AND YNbO4
title_full	Band edge singularities and density of states in YTaO4 AND YNbO4
title_fullStr	Band edge singularities and density of states in YTaO4 AND YNbO4
title_full_unstemmed	Band edge singularities and density of states in YTaO4 AND YNbO4
title_sort	band edge singularities and density of states in ytao4 and ynbo4
publisher	D.Ghitu Institute of Electronic Engineering and Nanotechnologies
publishDate	2011
url	https://doaj.org/article/3afc76f535264911bff0d87584315430
work_keys_str_mv	AT nazarovmihail bandedgesingularitiesanddensityofstatesinytao4andynbo4 AT zhbanova bandedgesingularitiesanddensityofstatesinytao4andynbo4
_version_	1718419297089355776

Band edge singularities and density of states in YTaO4 AND YNbO4

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