The structural and electronic properties of cubic AgMO{sub 3} (M=Nb, Ta) by first principles calculations

Journal Article · Fri May 06 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4946153· OSTI ID:22591281

Prasad, K. Ganga; Niranjan, Manish K.; Asthana, Saket ^[1]

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1. Department of Physics, Indian Institute of Technology Hyderabad, India, 502205 (India)

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.

• OSTI ID: 22591281
• Journal Information: AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 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