Journal
PHYSICAL REVIEW B
Volume 72, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.72.085107
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Density functional theory calculations have been performed to obtain lattice parameters, elastic constants, and electronic properties of ideal pyrochlores with the composition A(2)B(2)O(7) (where A=La,Y and B=Ti,Sn,Hf,Zr). Some thermal properties are also inferred from the elastic properties. A decrease of the sound velocity (and thus, of the Debye temperature) with the atomic mass of the B ion is observed. Static and dynamical atomic charges are obtained to quantify the degree of covalency or ionicity. A large anomalous contribution to the dynamical charge is observed for Hf, Zr, and specially for Ti. It is attributed to the hybridization between occupied 2p states of oxygen and unoccupied d states of the B cation. An analysis based on Mulliken population and deformation charge integrated in the Voronoi polyhedra indicates that the ionicity of these pyrochlores increases in the order Sn-Ti-Hf-Zr. The charge deformation contour plots support this assignment.
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