The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3

Date

2017-10-01

Author

KADEROĞLU, ÇAĞIL
SÜRÜCÜ, GÖKHAN
ERKİŞİ, AYTAÇ

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The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO(3)-type perovskite family have been investigated by performing the first-principles density functional theory calculations using the generalized-gradient approximation (GGA) with corrected Coulomb interactions (GGA+U). Structural parameters, formation energies and phase transition pressures for the five possible phases of this compound have been calculated. Then, the spin-dependent electronic band structure and corresponding density of states (DOS) have been plotted. Also, the shear modulus, Young's modulus, Poisson's ratio, G/B ratio, hardness and anisotropy factors have been calculated to investigate mechanical behavior of this material. Furthermore, the phonon dispersion curves have also been plotted as corresponding phonon PDOS. According to our calculations, the orthorhombic phase of the five phases of PrYbO3 is the most stable one and exhibits a half-metallic character, which can therefore be a candidate for spintronic applications.

Subject Keywords

Half metals, Band calculations, Phonon, Mechanical properties, Perovskites, Ab initio, Easticity

URI

https://hdl.handle.net/11511/66228

Journal

JOURNAL OF ELECTRONIC MATERIALS

DOI

https://doi.org/10.1007/s11664-017-5600-z

Collections

Department of Physics, Article

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Citation Formats

Ç. KADEROĞLU, G. SÜRÜCÜ, and A. ERKİŞİ, “The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3,” JOURNAL OF ELECTRONIC MATERIALS, pp. 5827–5836, 2017, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/66228.