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

2022-05-15
Yıldız, Buğra
Erkisi, Aytac
Sürücü, Gökhan
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.
Materials Chemistry and Physics

Suggestions

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 ...
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 ...
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...
A density functional theory study on the structural and electronic properties of PbxSbySez (x plus y plus z=2, 3) clusters
Pekoz, Rengin; Erkoç, Şakir (2018-01-30)
The structural and electronic properties of neutral ternary PbxSbySez clusters (x y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. ...
EFFECT OF GAMMA-IRRADIATION AND SILVER DOPING ON YBCO SUPERCONDUCTOR
OZKAN, H; ALBISS, BA; HAMDAN, N; MENARD, A (Springer Science and Business Media LLC, 1994-12-01)
The effect of gamma-irradiation and silver doping on the properties of YBCO superconductors has been studied by electrical resistance measurements and x-ray diffraction techniques. The zero-resistance superconducting transition temperature of (YBCO)(1-x)Ag-x systematically increase by about 2 K with an increase of Ag content up to x = 0.04. Further increase in Ag content decreases the transition temperature. The normal-state resistance decreases up to a factor of 3.4 with an increase of Ag content. No signi...
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.