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Seddik T. Khenata R. Merabiha O. Bouhemadou A. Bin-Omran S. Rached D. 《Applied Physics A: Materials Science & Processing》2012,106(3):645-653
The elastic, electronic and thermodynamic properties of fluoro-perovskite KZnF3 have been calculated using the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation
potential is treated with the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Also, we have used the
Engel and Vosko GGA formalism (GGA-EV) to improve the electronic band structure calculations. The calculated structural properties
are in good agreement with available experimental and theoretical data. The elastic constants C
ij
are calculated using the total energy variation with strain technique. The shear modulus, Young’s modulus, Poisson’s ratio
and the Lamé coefficients for polycrystalline KZnF3 aggregates are estimated in the framework of the Voigt-Reuss-Hill approximations. The ductility behavior of this compound
is interpreted via the calculated elastic constants C
ij
. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron
charge density. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations
are taken into account. The variation of bulk modulus, lattice constant, heat capacities and the Debye temperature with pressure
and temperature are successfully obtained. 相似文献
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