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The structural, lattice dynamical, and thermodynamical properties of rare-earth intermetallics TbZn and TbCu with CsCl-type structure have been investigated by performing the first principles calculations, in which the density-functional theory (DFT) and density-functional perturbation theory (DFPT) have been employed within the plane-wave basis projector augmented wave (PAW) method. The quasiharmonic...
We have investigated the finite temperature elastic properties of AlRE (RE = Y, Tb, Pr, Nd, Dy) with B2-type structures from first principles. The phonon free energy and thermal expansion are obtained from the quasiharmonic approach based on density-functional perturbation theory. The static volume-dependent elastic constants are obtained from energy–strain functions by using the first-principles...
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