Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

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

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Department: search.filters.department.İzmir Institute of Technology. PhysicsSubject: search.filters.subject.Calculations

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  • Article
    Citation - WoS: 2
    Citation - Scopus: 2
    Magnetic Single-Layer Nanoribbons of Manganese Oxide: Edge- and Width-Dependent Electronic Properties
    (Royal Society of Chemistry, 2022) Sözen, Yiğit; Topkıran, Uğur; Şahin, Hasan
    In the present work, the structural, magnetic, and electronic properties of the two- and one-dimensional honeycomb structures of recently synthesized MnO [Zhang et al., Hexagonal metal oxide monolayers derived from the metal-gas interface, Nat. Mater., 2021, 20, 1073-1078] are investigated by using first-principles calculations. Our calculations show that the single-layer 2D MnO crystal has a degenerate antiferromagnetic (AFM) ground state and a relatively less favorable ferromagnetic (FM) state. In addition, the magnetic anisotropy calculations unveil that the easy-axis direction for magnetism originating from unpaired electron states in manganese atoms is normal to the crystal plane. Electronically, while the FM MnO is a direct semiconductor with a narrow bandgap, AFM phases display large indirect bandgap semiconducting behavior. Moreover, the calculations on nanoribbons of MnO reveal that zigzag-edged ribbons display metallic behaviors, whereas armchair-edged nanoribbons are semiconductors. Magnetically, for both zigzag- or armchair-edged nanoribbons, the AFM order perpendicular to the nanoribbon growth direction is found to be favorable over the other AFM and FM orders. Moreover, depending on the edge symmetry and ribbon width, forbidden bandgap values of nanoribbons display distinct family behaviors.
  • Article
    Citation - WoS: 105
    Citation - Scopus: 105
    Pentagonal Monolayer Crystals of Carbon, Boron Nitride, and Silver Azide
    (American Institute of Physics, 2015) Yağmurcukardeş, Mehmet; Şahin, Hasan; Kang, J.; Torun, E.; Peeters, François M.; Senger, Ramazan Tuğrul
    In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations.
  • Article
    Citation - WoS: 6
    Citation - Scopus: 6
    Cleavage Induced Rows of Missing Atoms on Znte (110) Surface
    (American Physical Society, 2013) Çelebi, Cem; Arı, Ozan; Senger, Ramazan Tuğrul
    Cleavage induced rows of linear vacancy structures on p-doped ZnTe (110) surface are studied at room temperature by using cross-sectional scanning tunneling microscopy (X-STM). The oscillating contrast superimposed on the Te-driven occupied states neighboring to the vacancy cores are characterized at the atomic scale in order to determine the type of the missing component on the ZnTe surface matrix. We identify three major intensity distributions associated with different vacancy states. The X-STM images of three possible configurations comprising Zn only, Te only, and ZnTe binary vacancy structures on the ZnTe surface are modeled by using ab initio density functional theory calculations. The comparison of the X-STM measurements of each individual vacancy state to the corresponding theoretical simulation showed that unlike the Te vacancy, which leads to a local depression, the absence of Zn only or ZnTe binary gives rise to hillock features on the neighboring Te states of the ZnTe (110) cleaved surface. The theoretical STM images calculated for an undoped ZnTe crystal imply that possible doping-related effects on vacancy-induced features can be disregarded for interpreting the experimentally observed vacancy structures in our samples.