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Author Prasad, K. Ganga ♦ Niranjan, Manish K. ♦ Asthana, Saket
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ APPROXIMATIONS ♦ CUBIC LATTICES ♦ D STATES ♦ DENSITY FUNCTIONAL METHOD ♦ DENSITY OF STATES ♦ ELECTRONIC STRUCTURE ♦ EQUATIONS OF STATE ♦ EQUILIBRIUM ♦ LATTICE PARAMETERS ♦ NIOBATES ♦ P STATES ♦ POTENTIALS ♦ S STATES ♦ SILVER COMPOUNDS ♦ TANTALATES
Abstract We report the electronic structure of the AgMO{sub 3}(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)O{sub 3} 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.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-05-06
Publisher Place United States
Volume Number 1728
Issue Number 1


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