Band edge singularities and density of states in YTaO4 and YNbO4
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NAZAROV, Michael V., ZHBANOV, Alexander I.. Band edge singularities and density of states in YTaO4 and YNbO4. In: Moldavian Journal of the Physical Sciences, 2011, nr. 1(10), pp. 52-58. ISSN 1810-648X.
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Moldavian Journal of the Physical Sciences
Numărul 1(10) / 2011 / ISSN 1810-648X /ISSNe 2537-6365

Band edge singularities and density of states in YTaO4 and YNbO4


Pag. 52-58

Nazarov Michael V.12, Zhbanov Alexander I.3
 
1 Institute of Applied Physics, Academy of Sciences of Moldova,
2 Universiti Sains Malaysia,
3 Gwangju Institute of Science and Technology, Gwangju
 
Disponibil în IBN: 16 decembrie 2013


Rezumat

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

Cuvinte-cheie
Electronic properties, Luminescence, YTaO4, YNbO4