| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-Principles Study of Electronic Structure and Optical Properties of Cubic Perovskite CsCaF3 |
| K. Ephraim Babu, A. Veeraiah, D. Tirupati Swamy, V. Veeraiah* |
Modelling and Simulation in Materials Science Laboratory, Department of Physics, Andhra University, Visakhapatnam, Andhra Pradesh, 530003, India
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K. Ephraim Babu, A. Veeraiah, D. Tirupati Swamy et al 2012 Chin. Phys. Lett. 29 117102 |
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Abstract Electronic, structural and optical properties of the cubic perovskite CsCaF3 are calculated by using the full potential linearized augmented plane wave (FP-LAPW) plus local orbitals method with generalized gradient approximation (GGA) in the framework of the density functional theory. The calculated lattice constant is in good agreement with the experimental result. The electronic band structure shows that the fundamental band gap is wide and indirect at (Γ–R) point. The contribution of the different bands is analyzed from the total and partial density of states curves. The charge density plots show strong ionic bonding in Cs-F, and ionic and weak covalent bonding between Ca and F. Calculations of the optical spectra, viz., the dielectric function, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are performed for the energy range 0–30 eV.
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Received: 13 April 2012
Published: 28 November 2012
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Ps
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(Other inorganic compounds)
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78.20.-e
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(Optical properties of bulk materials and thin films)
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