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Structural and mechanic properties of RFeO3 with R = Y, Eu and La perovskites: a first-principles calculation

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Abstract

The structural and elastic properties of the RFeO3 phases with R = Y, Eu, and La were investigated using first-principles plane-wave pseudopotential density functional theory with the generalized gradient approximation (GGA). The ground state properties (equilibrium cell constants) agree well with the reported experimental results. Our results showed an increase in the unit-cell volume (V) with the increase of ionic radii. We calculate a set of elastic parameters (bulk modulus B VRH , shear modulus G VRH , Young’s modulus E VRH and Poisson’s ratio ν) in the framework of the Voigt-Reuss-Hill (VRH) approximation. The sound velocities (v l , v t ) and Debye temperature (θ D ) were calculated using these elastic moduli. The calculated elastic constants were positives and satisfy the well-known Born criteria, indicating that the orthorhombic structure is stable. Finally, the ratio G VRH /B VRH suggests that the RFeO3 phases are ductile in nature.

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Authors and Affiliations

  1. Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-399, 04510, México, D.F., México

    M. Romero, V. Marquina & R. Gómez

  2. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, 04510, México, D.F., México

    R. Escamilla

  3. Instituto Politécnico Nacional, ESIME-Culhuacán, Av. Santa Ana 1000, C.P. 04430, México, D.F., México

    R. Escamilla

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  1. M. Romero
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  2. R. Escamilla
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  4. R. Gómez
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Correspondence to M. Romero.

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Romero, M., Escamilla, R., Marquina, V. et al. Structural and mechanic properties of RFeO3 with R = Y, Eu and La perovskites: a first-principles calculation. Eur. Phys. J. D 69, 177 (2015). https://doi.org/10.1140/epjd/e2015-60186-4

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  • DOI: https://doi.org/10.1140/epjd/e2015-60186-4

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