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
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.
. [J]. 中国物理快报, 2013, 30(9): 97101-097101.
Hayatullah, G. Murtaza, R. Khenata, S. Naeem, M. N. Khalid, S. Mohammad. First Principle Calculations of the Ground and Excited State Properties of RbPbF3. Chin. Phys. Lett., 2013, 30(9): 97101-097101.
2013, Vol. 30 
