The spin effects on electronic, optical and mechanical properties of new ferromagnetic chalcopyrite: YMnS2

Date

2022-05-15

Author

Yıldız, Buğra
Erkisi, Aytac
Sürücü, Gökhan

Metadata

Show full item record

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

Item Usage Stats

264
views

0
downloads

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 prove that our compound is energetically synthesizable and structurally stable. For this compound, plotted energy change with respect to volume curves show that ferromagnetic order is most stable. It is understood from the electronic band structure obtained with Perdew-Burke-Ernzerhof functional within Generalized Graident Approximation, which has 1.27 eV band gap for spin-up orientation and metallic for spin-down orientation, so overall YMnS2 compound has a half-metallic nature. Moreover, the electronic band structure has been obtained with HSE06 functionals that indicates the half-metallic nature with 3.20 eV band gap in spin-up orientation and metallic nature in spin-down orientation. To understand optical properties, frequency dependent complex dielectric functions have been determined. Then, some optical properties have been investigated using the imaginary and real parts of the dielectric function. In addition to that, YMnS2 compound is mechanically stable according to Born-Huang stability criteria. Also, this new chalcopyrite compound is considered to be ductile, which is important for its use in technological applications.

Subject Keywords

Density functional theory, Half-metallic, Mechanical, Optical and electronic properties

URI

https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85127367119&origin=inward
https://hdl.handle.net/11511/96980

Journal

Materials Chemistry and Physics

DOI

https://doi.org/10.1016/j.matchemphys.2022.126030

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Evaluation of mechanical properties of Bi12SiO20 sillenite using first principles and nanoindentation Isik, M.; Sürücü, Gökhan; Gencer, A.; Hasanlı, Nızamı (2021-08-01) The mechanical and anisotropic elastic properties of Bi12SiO20 (BSO) were investigated using density functional theory (DFT) calculations and nanoindentation. The calculated and experimentally observed XRD patterns of the compound were reported and the crystal structure of the BSO was determined to be cubic with the lattice constant of a = 1.025 nm. The second-order elastic constants and related polycrystalline elastic moduli (e.g. shear modulus, Young's modulus, Poisson's ratio, linear compressibility and ...
The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3 KADEROĞLU, ÇAĞIL; SÜRÜCÜ, GÖKHAN; ERKİŞİ, AYTAÇ (2017-10-01) 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 str...
A comparative study of the electronic properties of aluminum nitride compounds Mohammad, Rezek; Katırcıoğlu, Şenay (2016-01-01) Electronic properties of aluminum nitride in wurtzite, zinc-blende, and rock-salt phases are investigated by a full potential-linearized augmented plane waves method based on density functional theory within standard local density approximation and its four improved versions. Local density approximation corrected by the generalized gradient functional of Perdew-Wang-Engel-Vosko is found to be more successful than the other generalized gradient functional approximations considered in this work for providing ...
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...
A quantum chemical study of nitric oxide reduction by ammonia (SCR reaction) on V2O5 catalyst surface

Soyer, Sezen; Uzun, Alper; Senkan, Selim; Önal, Işık (2006-12-15)

The reaction mechanism for the selective catalytic reduction (SCR) of nitric oxide by ammonia on (010) V2O5 surface represented by a V2O9H8 cluster was simulated by means of density functional theory (DFT) calculations performed at B3LYP/6-31G** level. The computations indicated that SCR reaction consisted of three main parts. For the first part, ammonia activation on V2O5 was investigated. Ammonia was adsorbed on Bronsted acidic V-OH site as NH4+ species by a non-activated process with an exothermic relati...

Citation Formats

B. Yıldız, A. Erkisi, and G. Sürücü, “The spin effects on electronic, optical and mechanical properties of new ferromagnetic chalcopyrite: YMnS2,” Materials Chemistry and Physics, vol. 284, pp. 0–0, 2022, Accessed: 00, 2022. [Online]. Available: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85127367119&origin=inward.