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The structural and electronic properties of cubic AgMO3 (M=Nb, Ta) by first principles calculations
Published in American Institute of Physics Inc.
2016
Volume: 1728
   
Abstract
We report the electronic structure of the AgMO3(M=Nb, Ta) within the frame work of density functional theory and calculations are performed within the generalized gradient approximation (GGA) by using ultrasoft pseudopotentials. The calculated equilibrium lattice parameters and volumes are extracted from fitting of Birch third order equation of state and which are reasonable agreement with the available experimental results. The density of states,band structure of Ag(Nb,Ta)O3 reveals that the valance bands mostly occupied with O-2p and O-2s states and whereas conduction band occupied with Nb (Ta) 4d(5d) states including less contribution from Ag 5s states. © 2016 Author(s).
About the journal
JournalData powered by TypesetAIP Conference Proceedings
PublisherData powered by TypesetAmerican Institute of Physics Inc.
ISSN0094243X