Archive: 2011 - Moldavian Journal of the Physical Sciences

05 Feb 2011

2011
V. 10
1
(p.52 - 58)

Band edge singularities and density of states in YTaO4 AND YNbO4

Authors:

Nazarov, Mihail; Zhbanov, A.

Summary:

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

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band  is mainly  composed  of  Ta  5d  or Nb  4d  states  and  the  upper  conduction  bands  involve 

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BibTeX

@article{ibn_4303,
author = {Nazarov, M.V. and Zhbanov, A.},
title = {<p>Band edge singularities and density of states in YTaO4 AND YNbO4</p>},
journal = {Moldavian Journal of the Physical Sciences},
year = {2011},
volume = {10 (1)},
pages = {52-58},
month = {Feb},
abstract = {(EN) 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 
},
url = {https://ibn.idsi.md/vizualizare_articol/4303},
keywords = {Electronic properties, Luminescence, YTaO4, YNbO4}
}

DataCite

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<title xml:lang='en'><p>Band edge singularities and density of states in YTaO4 AND YNbO4</p></title>
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<subject>Electronic properties</subject>
<subject>Luminescence</subject>
<subject>YTaO4</subject>
<subject>YNbO4</subject>
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<date dateType='Issued'>2011-02-05</date>
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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 
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Dublin Core

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<dc:creator>Nazarov, M.V.</dc:creator>
<dc:creator>Zhbanov, A.</dc:creator>
<dc:date>2011-02-05</dc:date>
<dc:description xml:lang='en'>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 
</dc:description>
<dc:source>Moldavian Journal of the Physical Sciences 10 (1) 52-58</dc:source>
<dc:subject>Electronic properties</dc:subject>
<dc:subject>Luminescence</dc:subject>
<dc:subject>YTaO4</dc:subject>
<dc:subject>YNbO4</dc:subject>
<dc:title><p>Band edge singularities and density of states in YTaO4 AND YNbO4</p></dc:title>
<dc:type>info:eu-repo/semantics/article</dc:type>
</oai_dc:dc>