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Starting from theoretical calculations based on LSDA, the authors compute the lattice parameters, cohesive energies and formation enthalpies of monazite-type REPO4 compounds. The calculated values are satisfactory compared with the experimental results from the elastic constants obtained, the mechanical moduli are evaluated using the strain–stress method. The predicted bulk, Young’s and shear moduli...
The electronic structure, chemical bonding and mechanical properties of Ln 2 Zr 2 O 7 (Ln=La, Pr, Nd, Sm, Eu and Gd) pyrochlore are investigated by local-density approximation of spin polarized scheme+U calculations (U is the Hubbard energy) and further verified by the experimental results. Ln 2 Zr 2 O 7 compounds are wide band gap insulators, and this...
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