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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Niranjan, Manish K.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (10/10 displayed)
- 2019Surface electronic structure, relaxations and thermodynamic energies of (100), (110) and (111) surfaces of Mg2Si: A first-principles theoretical study
- 2019Ferroelectric superlattices at nano scale: A Theoretical Investigation
- 2018Optimum discharge energy density at room temperature in relaxor K 1/2 Bi 1/2 TiO 3 for green energy harvesting
- 2017Phase stability and elastic properties of β Ti-Nb-X (X=Zr, Sn) alloys: An ab-initio density functional studycitations
- 2016Synthesis And Characterization of ferroelectric material (Na0.5Bi0.5)TiO3- Eu2O3
- 2015Microstructural studies of AgNbO3 ceramic by using complex impedance spectroscopy
- 2015Theoretical Investigation of Crystal and Electronic Structure of piezoelectric AgNb0.5Ta0.5O3
- 2012First principles study of structural, electronic and elastic properties of cubic and orthorhombic RhSi
- 2011Metallic and Insulating Oxide Interfaces Controlled by Electronic Correlations
- 2010Suppression of Octahedral Tilts and Associated Changes in Electronic Properties at Epitaxial Oxide Heterostructure Interfaces
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document
Theoretical Investigation of Crystal and Electronic Structure of piezoelectric AgNb0.5Ta0.5O3
Abstract
We present an ab-initio study of structural and electronic properties of lead-free oxide AgNb0.5Ta0.5O3 (ANTO) in orthorhombic Pbcm space group and monoclinic p2/m space group. In our calculations, both the symmetries (orthorhombic Pbcm and monoclinic p2/m) of AgNb0.5Ta0.5O3 show small relative energy difference ( ~ 0.6062 eV), thus suggesting the coexistence of both the unit cells at the room temperature. Band Structure of ANTO infers that the compound is an insulator or semiconductor with direct band gap. Conduction band of ANTO, consists of Nb-4d and Ta-5d and upper level of valence band is contributed by Ag-4d and O-2p while lower level is contributed by Nb-4d and Ta-5d along with O-2p. Charge density of ANTO is uniformly spherical around Ag deducing an ionic bond between Ag-O and non uniform spherical charge density around Ta/Nb-O suggests an ionic covalent bond due to high electronegativity of O. Large phonon frequency belongs to O atom and the phonon frequency ranging in lower frequency range corresponds to Ag-O and Nb-o/Ta-O vibrations, respectively.