The structural and electronic properties of cubic AgMO3 (M=Nb, Ta) by first principles calculations

Prasad, K Ganga and Niranjan, Manish K and Asthana, Saket (2016) The structural and electronic properties of cubic AgMO3 (M=Nb, Ta) by first principles calculations. In: AIP Conference Proceedings 1728, 2016.

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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.

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IITH Creators:
IITH CreatorsORCiD
Asthana, Sakethttp://orcid.org/0000-0002-6420-3304
Item Type: Conference or Workshop Item (Paper)
Subjects: Physics
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 31 May 2019 05:50
Last Modified: 31 May 2019 05:50
URI: http://raiith.iith.ac.in/id/eprint/5404
Publisher URL: http://doi.org/10.1063/1.4946153
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