| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Elastic and Optoelectronic Properties of KCdF3: ab initio Calculations through LDA/GGA/TB-mBJ within FP-LAPW Method |
| K. Ephraim Babu1, N. Murali1, K. Vijaya Babu1, B. Kishore Babu2, V. Veeraiah1** |
1Modelling and Simulation in Materials Science Laboratory, Department of Physics, Andhra University, Visakhapatnam 530003, Andhra Pradesh, India
2Department of Engineering Chemistry, AUCE(A), Andhra University, Visakhapatnam 530003, Andhra Pradesh, India
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| Cite this article: |
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K. Ephraim Babu, N. Murali, K. Vijaya Babu et al 2015 Chin. Phys. Lett. 32 016201 |
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Abstract Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic perovskite KCdF3. The Kohn–Sham equations are solved by applying the full potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation effects are included through the local density approximation (LDA), generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) exchange potential. The calculated lattice constant is in good agreement with the experimental result. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young's modulus and Poisson's ratio are calculated. KCdF3 is ductile and elastically anisotropic. The calculations of the electronic band structure, density of states (DOS) and charge density show that this compound has an indirect energy band gap (M–Γ) with a mixed ionic and covalent bonding. The contribution of the different bands is analyzed from the total and partial density of states curves. Optical response of the dielectric functions, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of 0–40 eV. The compound KCdF3 can be used for high-frequency optical and optoelectronic devices.
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Published: 23 December 2014
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| PACS: |
62.20.D-
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(Elasticity)
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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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