Abstract
The structural and mechanical properties of LnO (Ln=Sm, Eu, Yb) compounds have been investigated using a modified interionic potential theory, which includes the effect of Coulomb screening. We predicted a structural phase transition from NaCl (B 1)- to CsCl (B 2)-type structure and elastic properties in LnO compounds at very high pressure. The anomalous properties of these compounds have been correlated in terms of the hybridisation of f-electrons of the rare earth ion with conduction band and strong mixing of f-states of lanthanides with the p-orbital of neighbouring chalcogen ion. For EuO, the calculated transition pressure, bulk modulus and lattice parameter are close to the experimental data. The nature of bonds between the ions is predicted by simulating the ion–ion (Ln–Ln and Ln–O) distances at high pressure. The second order elastic constants along with shear modulus and Young's modulus, elastic anisotropy and Poisson's ratio are also presented for these oxides.
Published Version
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