Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

Permanent URI for this collectionhttps://hdl.handle.net/11147/7148

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Author: search.filters.author.Yagmurcukardes, MehmetHas files: Yes

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  • Article
    Citation - Scopus: 1
    Magnetism in Twisted Triangular Bilayer Graphene Quantum Dots
    (Amer Physical Soc, 2025) Mirzakhani, Mohammad; Cetin, Zebih; Yagmurcukardes, Mehmet; Park, Hee Chul; Peeters, Francois M.; da Costa, Diego R.
    Using a tight-binding model along with the mean-field Hubbard method, we investigate the effect of twisting angle on the magnetic properties of twisted bilayer graphene (tBLG) quantum dots (QDs) with triangular shape and zigzag edges. We consider such QDs in two configurations: when their initial untwisted structure is a perfect AA- or AB-stacked BLG, referred to as AA- or AB-like dots. We find that AA-like dots exhibit an antiferromagnetic spin polarization for small twist angles, which transits to a ferromagnetic spin polarization beyond a critical twisting angle theta c. Our analysis shows that theta c decreases as the dot size increases, obeying a criterion, according to which once the maximum energy difference between electron and hole edge states (in the single-particle picture) is less than (U/gamma 0) t0, the spin-polarized energy levels are aligned ferromagnetically [U is the Hubbard parameter and gamma 0 (t0) the graphene intralayer (interlayer) hopping]. Unlike AA-like dots, AB-like dots exhibit finite magnetization for any twist angle. Furthermore, in the ferromagnetic polarization state, the ground net spin for both dot configurations agrees with the prediction from Lieb's theorem.
  • Article
    Novel Single Layers of Holey Crystalline Strcutures of Hf8s12 With Diverse Magnetic States
    (Elsevier, 2025) Kutlu, Tayfun; Ercem, Onur; Yagmurcukardes, Mehmet; Sahin, Hasan
    Motivated by recent experiments revealing the synthesizability of novel M 8 X 12 (where M=transition metal and X=S, Se, or Te) type holey structure transition metal chalcogenide crystals such as W8Se12, the structural, electronic and vibrational properties of the single layer Hf8S12 are investigated. Density functional theory (DFT) based total energy optimizations and dynamic stability analysis show that hafnium disulfide crystals with the known 1T phase are stabilized in the holey crystal structure represented by the chemical formula Hf8S12. While 1T-HfS2 crystals are nonmagnetic, holey Hf8S12 material exhibits 4 different magnetic states along with the ferromagnetic ground state. All these magnetic states display indirect or quasi-indirect narrow bandgap semiconducting behavior. Moreover, it is shown that the in-plane stiffness and Poisson ratio values of each possible magnetic phase of Hf8S12 has a distinctive angle dependency against applied strain. Its stable crystal structure and the magnetic diversity show that Hf8S12 can bean important candidate for magneto-mechanical applications.
  • Article
    Citation - WoS: 4
    Citation - Scopus: 4
    Anisotropic Single-Layer Tilted Α-Bi: Identification of Uniaxial Strain Via Raman Spectrum
    (Amer Chemical Soc, 2024) Dogan, Kadir Can; Yagmurcukardes, Mehmet
    In the present study, the structural, vibrational, electronic, and elastic properties of single-layer alpha-Bi are investigated by performing density functional theory-based first-principles calculations. Structural optimizations show that free-standing alpha-Bi possesses a tilted black phosphorus-like anisotropic structure. The phonon band dispersions and linear-elastic parameters reveal the dynamical and mechanical stability of the alpha-Bi structure, respectively. In addition, quantum molecular dynamics simulations indicate the thermal stability of the single layer at room temperature. Electronically, it is found that alpha-Bi exhibits an indirect band gap semiconducting behavior, whose hole and electron effective masses are shown to be orientation-dependent with the latter being more anisotropic. Such anisotropic effective masses reveal orientation-dependent transport properties in single-layer alpha-Bi. Moreover, the orientation-dependent elastic features of alpha-Bi show that at an angle of 45 degrees with respect to the zigzag (ZZ) orientation, an auxetic behavior is predicted for the structure. Furthermore, the impact of uniaxial strains along the two main orientations (ZZ and armchair directions) is investigated on the vibrational properties of single-layer alpha-Bi. The phononic stability of the structure is first predicted at the strain limits (+/- 5) for both directions, and the results reveal the preserved stability of the single layer under both compressive and tensile strains. The calculated Raman spectra under uniaxial strains show that the type (compressive or tensile) and the direction of the applied strain can be deduced from the Raman spectra analysis. Overall, strain-induced modifications in the Raman spectrum of 2D alpha-Bi in terms of the peak positions may be useful tools for the characterization of induced strain in experimental studies.