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

Date

2017-10-01

Author

KADEROĞLU, ÇAĞIL
SÜRÜCÜ, GÖKHAN
ERKİŞİ, AYTAÇ

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

167
views

0
downloads

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

Suggestions

OpenMETU
Core

The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study ERKİŞİ, AYTAÇ; SÜRÜCÜ, GÖKHAN (2018-12-01) Full-Heusler Fe3M (M=Al, Ga, Si and Ge) alloys whose crystal structure is DO3-type disordered structure which conforms to Fm (3) over barm space group, have been investigated by using Local Spin Density Approximation (LSDA) and Generalized Gradient Spin Approximation (GGSA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package) software. After the examination of ground states of our materials in DO3-type structure, their full structural, mechanical properties and...
A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111) Yılmaz, Ayşen; Danışman, Mehmet Fatih (2016-05-14) Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations. The effect of different molecular dipole moment orientations on the low energy adlayer geometries, the binding characteristics and the electronic properties of the self-assembled monolayers of these isomers has been studied. Specifically, the binding energy and work function changes associated wit...
The spin effects on electronic, optical and mechanical properties of new ferromagnetic chalcopyrite: YMnS2 Yıldız, Buğra; Erkisi, Aytac; Sürücü, Gökhan (2022-05-15) In this study, magnetic and electronic nature, optical behavior, and elasticity properties of YMnS2 compound have been investigated by using density functional theory (DFT). The compound belongs to the chalcopyrite family having tetragonal crystal structure with 122 (I-42d) space group. Firstly, the optimization process has been done for ferromagnetic, antiferromagnetic, and paramagnetic orders to find most stable magnetic order and the formation energies have been determined. Negative formation energies pr...
The structural and electronic properties of BN and BP compounds and BNxP1-x alloys Mohammad, Rezek; Katırcıoğlu, Şenay (Elsevier BV, 2009-06-10) The structural and electronic properties of BN and BP compounds and BNxP1-x alloys have been investigated by full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The total energies and electronic band structures of these compounds have been calculated for different approximations of exchange-correlation energy. The comparative study has showed that the Perdew-Wang-generalized gradient approximation (PW-GGA) is the best one to produce the measured structur...
The structural and electronic properties of BAs and BP compounds and BPxAs1-x alloys Mohammad, Rezek; Katırcıoğlu, Şenay (Elsevier BV, 2009-10-19) The structural and electronic properties of BAs and BP compounds and BPxAs1-x alloys have been investigated by full potential linearized augmented plane wave (FP-LAPW) method based on DFT The total energies and electronic band structures of these compounds have been calculated for different approximations of exchange-correlation energy. The comparative study has showed that the PW-GGA is the best one to produce the measured structural quantities of the compounds. such as the lattice constant, bulk modulus, ...

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.