Structural, electronic and lattice dynamical properties of perovskite CaZrO < inf > 3 < /inf >  under high pressure

dc.contributor.author	Abraham, B. Moses
dc.contributor.author	Yedukondalu, N.
dc.contributor.author	Vaitheeswaran, G.
dc.date.accessioned	2022-03-27T11:34:40Z
dc.date.available	2022-03-27T11:34:40Z
dc.date.issued	2017-05-19
dc.description.abstract	We report the structural, electronic and lattice dynamical properties of perovskite CaZrO3 (CZO) under pressure up to 30 GPa using density functional theory calculations. The obtained lattice parameters and bulk modulus using standard PBE-GGA functional are in good agreement with the experimental data. The computed phonon dispersion curves at 0 and 30 GPa pressures show the dynamical stability of ambient phase of CZO under high pressure. The calculated electronic structure using Tran-Blaha modified Becke-Johnson (TB-mBJ) potential shows that CZO is a direct band gap insulator with a band gap of 4.93 eV which is closely comparable with the experimental value of 5.7 eV and it is found to increase with pressure.
dc.identifier.citation	AIP Conference Proceedings. v.1832
dc.identifier.issn	0094243X
dc.identifier.uri	10.1063/1.4980595
dc.identifier.uri	http://aip.scitation.org/doi/abs/10.1063/1.4980595
dc.identifier.uri	https://dspace.uohyd.ac.in/handle/1/14100
dc.subject	DFT
dc.subject	Equation of state
dc.subject	High pressure
dc.subject	Perovskite
dc.title	Structural, electronic and lattice dynamical properties of perovskite CaZrO < inf > 3 < /inf > under high pressure
dc.type	Conference Proceeding. Conference Paper
dspace.entity.type

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