| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First Principle Calculations of the Ground and Excited State Properties of RbPbF3 |
| Hayatullah1, G. Murtaza2**, R. Khenata3,4, S. Naeem2, M. N. Khalid2, S. Mohammad1 |
1Materials Modeling Lab, Hazara University, Mansehra, Pakistan
2Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan
3LPQ3M Laboratory, Institute of Science and Technology, University of Mascara, Algeria
4Department of Physics and Astronomy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
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| Cite this article: |
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Hayatullah, G. Murtaza, R. Khenata et al 2013 Chin. Phys. Lett. 30 097101 |
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Abstract Structural, elastic, electronic, chemical bonding and optical properties of the cubic RbPbF3 compound under pressure are studied using a highly accurate state-of-the-art full potential linearized augmented plane wave method. The exchange correlation effects are included through the generalized gradient and modified Becke–Johnson exchange potential. The lattice constant and band gap of the cubic RbPbF3 decreases with enhanced pressure. RbPbF3 is brittle, elastically anisotropic, and a direct bandgap material. Its optical properties such as refractive index n(ω), extinction coefficient k(ω), reflectivity R(ω), and optical conductivity σ(ω) are predicted.
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Received: 27 April 2013
Published: 21 November 2013
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| PACS: |
71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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Abstract
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