First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4

Erkişi, Aytaç
Sürücü, Gökhan
This investigation is about the electronic and magnetic character of the ternary silver-based sulfide (Ag3MnS4) crystallized in sulvanite type crystal structure with space group P4 ̅3m and space number 215. The mentioned characteristics has been examined by Generalized Gradient Approximation (GGA) with spin effect under Density Functional Theory (DFT). Four different magnetic phases have been considered to investigate the proper magnetic order for this system. As a result of calculations, it has been understood that, for Ag3MnS4 compound, the energetically most favored magnetic order is A-type antiferromagnetic. After the well-optimized structural parameters and relaxed atomic positions in its suitable magnetic order have been obtained, the electronic characteristic of this antiferromagnet system indicating semiconducting behavior due to the observed a small direct band gap (Eg = 0.325 eV) in both spin states, has been investigated. Also, this compound has thermodynamic stability and structural synthesizability due to its calculated negative formation energy values for all different type magnetic phases.
Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi


First principles study on new half-metallic ferromagnetic ternary zinc-based sulfide and telluride (Zn3VS4 and Zn3VTe4)
Erkisi, Aytac; YILDIZ, BUĞRA; DEMİR, KADİR; SÜRÜCÜ, GÖKHAN (IOP Publishing, 2019-07-01)
In this resear, we have investigated electronic and magnetic behavior and also some mechanical properties of ternary zinc-based chalcogenides Zn(3)VCh(4) (Ch = S and Te) conform to P (4) over bar 3m space group with 215 space number, which have simple cubic (SC) crystal structure, by spin-polarized Generalized Gradient Approximation (GGA) within Density Functional Theory (DFT). To make extensive study within ab initio methods, after the optimization process to get optimal structural parameters in most suita...
A theoretical study on certain C-58 species
Türker, Burhan Lemi (2001-08-27)
Various electronic states of C-58 structure which is theoretically obtained from C-60 molecule by removing a C-2 unit and deleting a C-C bond shared by two adjacent hexagons have been considered for AM1 (UHF) type semiempirical molecular orbital calculations.
Mohammad, Rezek; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2013-10-01)
The first-principles calculations based on Density Functional Theory (DFT) within generalized gradient approximation (GGA) of Engel-Vosko-Perdew-Wang and modified exact exchange potential of Becke-Johnson have been introduced for the structural and electronic properties of the ScxAl1-xN alloys, respectively. The present lattice constants calculated for the ScAlN alloys and the end compounds (AlN and ScN) are found to be in very good agreement with the available experimental and theoretical ones. The stable ...
First-principles investigation of LaGaO3 and LaInO3 lanthanum perovskite oxides
Erkisi, Aytac; GÖKOĞLU, GÖKHAN; Sürücü, Gökhan; Ellialtioglu, Recai; Yildirim, Erdem Kamil (2016-01-01)
Among the class of ABO(3)-type perovskite oxides, LaMO3 (M=Ga and In) compounds are investigated in cubic (Pm-3m), tetragonal (P4mm), hexagonal (P-3m1), rhombohedral (R-3c) and orthorhombic (Pbnm) phases using generalised gradient approximation (GGA) within the density functional theory. On-site Coulomb interaction is also included in the calculations (GGA+U). After the determination of the stable phase, phase transition pressures have also been calculated. Then, their full structural, mechanical, electroni...
First-Principles Investigation of NOx and SOx Adsorption on Anatase-Supported BaO and Pt Overlayers
Hummatov, Ruslan; GÜLSEREN, Oğuz; ÖZENSOY, EMRAH; Toffoli, Daniele; Toffoli, Hande (2012-03-15)
We present a density functional theory investigation of the adsorption properties of NO and NO2 as well as SO2 and SO3 on BaO and Pt overlayers on anatase TiO2(001) surface. Mono layers, bilayers, and trilayers of BaO grow without strain-induced large scale reconstructions. While the bilayer and trilayer preserve, to a large extent, the NO2 adsorption characteristics of the clean BaO(100) surface, the effect of the support is evident in SO2 and SO3 adsorption energies, which are somewhat reduced with respec...
Citation Formats
A. Erkişi and G. Sürücü, “First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4,” Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi, pp. 203–212, 2020, Accessed: 00, 2021. [Online]. Available: