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Surucu, Gokhan IŞIK, MEHMET CANDAN, ABDULLAH Wang, Xiaotian Güllü, Hasan Hüseyin (Elsevier BV, ) Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds It has five different colors (dark purple, red, light grey, green, blue). Spectroelectrochemical investigations showed that resulting copolymer film has distinct electrochromic properties. Toppare, Levent Kamil (Elsevier BV, )Ĭopolymer 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. Optoelectrochemical properties of the copolymer of 2,5-di(4-methylthiophen-2-yl)-1-(4-nitrophenyl)-1H-pyrrole monomer with 3,4-ethylenedioxythiopheneĪK, Metin Tanyeli, Cihangir Akhmedo, Dris M.
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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. 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. Nano-scale phase separation in amorphous Fe-B alloys: Atomic and cluster orderingĪYKOL, Muratahan Mehrabov, Amdulla Akdeniz, Mahmut Vedat (Elsevier BV, ) After the optimization process of the compounds, their structural, electronic, mechanical, and lattice dynamical properties have been examined in detail. These compounds have been investigated by using generalized gradient approximation in the Density Functional Theory and plane-wave pseudopotential method. 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. SÜRÜCÜ, GÖKHAN SÜRÜCÜ, GÖKHAN (IOP Publishing, ) To make extensive study within ab initio methods, after the optimization process to get optimal structural parameters in most suita.Īn 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 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). Finally, the calculated phonon dispersion spectras for the gamma-TiRhSb and gamma-ZrRhSb half-Heusler antimonide alloys show the dynamic stability of these systems.įirst principles study on new half-metallic ferromagnetic ternary zinc-based sulfide and telluride (Zn3VS4 and Zn3VTe4)Įrkisi, Aytac YILDIZ, BUĞRA DEMİR, KADİR SÜRÜCÜ, GÖKHAN (IOP Publishing, ) Also, the minimum and the diffuson thermal conductivites have been determined for these alloys. The predicted elastic constants indicate that the alloys in this study are mechanically stable and show nearly isotropic behavior in the gamma structural phase. These calculated band gaps are 0.75 eV for gamma-TiRhSb and 1.18 eV for gamma-ZrRhSb. These alloys have semiconducting nature due to the observed same band gaps in both the majority and minority spin channels of the calculated spin-polarised electronic band structure. Therefore, their electronic, mechanical, and dynamical properties have been examined in the gamma structural phase and paramagnetic order. In addition, TiRhSb and ZrRhSb alloys have been found as paramagnetic (PM) with the investigation of antiferromagnetic (AFM), ferromagnetic (FM), and paramagnetic (PM) orders in the most stable gamma-phase structure. 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 energetically suitable structure. 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).