First principles study on new half-metallic ferromagnetic ternary zinc-based sulfide and telluride (Zn3VS4 and Zn3VTe4)

2019-07-01
Erkisi, Aytac
YILDIZ, BUĞRA
DEMİR, KADİR
SÜRÜCÜ, GÖKHAN
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 suitable magnetic phase, the electronic band structures with the total density of electronic states and second order elastic constants to predict some thermal and elastic features have been calculated. The calculated negative formation enthalpy values indicate that, our materials are thermodynamically stable and structurally synthesizable. The observed minority (down) band gaps in the calculated electronic band structures, E-g = 2.62 eV for Zn3VS4 and E-g = 1.75 eV for Zn3VTe4, show that our crystal systems have half-metallic character. Also, the calculated elastic constants prove that our compounds are mechanically stable due to satisfy the Born-Huang criteria. Moreover, the anisotropic elastic properties have been visualized in two-dimensional (2D) and three-dimensional (3D) surfaces for Young's modulus, linear compressibility, shear modulus and Poisson's ratio as well as with the calculation of the anisotropic factors.
MATERIALS RESEARCH EXPRESS

Suggestions

First principles study on the structural, electronic, mechanical and lattice dynamical properties of XRhSb (X = Ti and Zr) paramagnet half-Heusler antimonides
SÜRÜCÜ, GÖKHAN; CANDAN, ABDULLAH; Erkisi, Aytac; Gencer, Ayşenur; Güllü, Hasan Hüseyin (IOP Publishing, 2019-10-01)
The half-Heusler TiRhSb and ZrRhSb alloys in the formation of face-centered cubic MgAgAs-type structure, which conforms to the F (4) over bar 3m space group with 216 as the space number, have been investigated using Generalized Gradient Approximation (GGA) implemented in Density Functional Theory (DFT). The calculated formation enthalpies and the plotted energy-volume curves of different types of structural phases (alpha, beta, and gamma) in these alloys indicate that the gamma-phase structure is the best e...
Optoelectrochemical properties of the copolymer of 2,5-di(4-methylthiophen-2-yl)-1-(4-nitrophenyl)-1H-pyrrole monomer with 3,4-ethylenedioxythiophene
AK, Metin; Tanyeli, Cihangir; Akhmedo, Dris M.; Toppare, Levent Kamil (Elsevier BV, 2008-04-30)
Copolymer of 2,5-di(4-methylthiophen-2-yl)-1-(4-nitrophenyl)-1H-pyrrole (MTNP) with 3,4-ethylene dioxythiophene (EDOT) was electro-chemically synthesized and characterized via cyclic voltammetry, Fourier Transform Infrared spectroscopy, Scanning Electron Microscopy, conductivity measurements. Spectroelectrochemical investigations showed that resulting copolymer film has distinct electrochromic properties. It has five different colors (dark purple, red, light grey, green, blue). At the neutral state m due to...
An ab initio study on the investigation of structural, electronic, mechanical and lattice dynamical properties of the M(2)AX type MAX phases Sc2AlB0.5C0.5, Sc2AlB0.5N0.5 and Sc2AlC0.5N0.5 compounds
SÜRÜCÜ, GÖKHAN; SÜRÜCÜ, GÖKHAN (IOP Publishing, 2017-10-01)
The hypothetical Sc2AlB0.5C0.5, Sc2AlB0.5N0.5 and Sc2AlC0.5N0.5 compounds are M(2)AX type MAX phases referred to as #211 and have hexagonal crystal structure which conforms to P6(3)/mmc space group. These compounds have been investigated by using generalized gradient approximation in the Density Functional Theory and plane-wave pseudopotential method. After the optimization process of the compounds, their structural, electronic, mechanical, and lattice dynamical properties have been examined in detail. The ...
Nano-scale phase separation in amorphous Fe-B alloys: Atomic and cluster ordering
AYKOL, Muratahan; Mehrabov, Amdulla; Akdeniz, Mahmut Vedat (Elsevier BV, 2009-01-01)
Nano-scale phase separation encountered in metallic glasses is investigated for amorphous Fe80B20 and Fe83B17 alloys in an interaction field calculated via electronic theory of alloys in pseudopotential approximation combined with MC equilibration and reverse MC simulation. The phenomenon is identified regarding three topological aspects: (1) pure Fe-clusters as large as similar to 0.9 nm and pure Fe-contours similar to 0.72 nm thick are found to exist; (2) Fe-rich highly deformed-bcc regions are observed; ...
Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds
Surucu, Gokhan; IŞIK, MEHMET; CANDAN, ABDULLAH; Wang, Xiaotian; Güllü, Hasan Hüseyin (Elsevier BV, 2020-06-15)
Structural, electronic, magnetic, mechanical and lattice dynamical properties of XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds have been investigated according to density functional theory and generalized gradient approximation. Among alpha, beta and gamma structural phases, gamma-phase structure has been found as the most stability characteristics depending on the calculated formation enthalpies, energy-volume dependencies and Cauchy pressures. Energy-volume plots of possible magnetic orders of gamma-phase ...
Citation Formats
A. Erkisi, B. YILDIZ, K. DEMİR, and G. SÜRÜCÜ, “First principles study on new half-metallic ferromagnetic ternary zinc-based sulfide and telluride (Zn3VS4 and Zn3VTe4),” MATERIALS RESEARCH EXPRESS, pp. 0–0, 2019, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/67402.