WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

Permanent URI for this collectionhttps://hdl.handle.net/11147/7150

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Subject: search.filters.subject.Manganese compounds

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  • Article
    Citation - WoS: 4
    Citation - Scopus: 4
    Identification of a Magnetic Phase Via a Raman Spectrum in Single-Layer Mnse: an Ab Initio Study
    (Elsevier, 2022) Yayak, Yankı Öncü; Şahin, Hasan; Yayak, Yankı Öncü; Yağmurcukardeş, Mehmet; Şahin, Hasan; 04.04. Department of Photonics; 01. Izmir Institute of Technology; 04. Faculty of Science
    Motivated by the recent experimental realization of single-layer two-dimensional MnSe [ACS Nano2021, 15, 13794-13802], structural, magnetic, elastic, vibrational, and electronic properties of single-layer MnSe are investigated by using density functional theory-based calculations. Among four different magnetic phases, namely, ferromagnetic (FM) and Nẽel-, zigzag-, and stripy-antiferromagnetic (AFM) phases, the Nẽel-AFM structure is found to be the energetically most favorable phase. Structural optimizations show the formation of in-plane anisotropy within the structures of zigzag- and stripy-AFM phases in single-layer MnSe. For the dynamically stable four magnetic phases, predicted Raman spectra reveal that each phase exhibits distinctive vibrational features and can be distinguished from each other. In addition, the elastic constants indicate the mechanical stability of each magnetic phase in single-layer MnSe and reveal the soft nature of each phase. Moreover, electronic band dispersion calculations show the indirect band gap semiconducting nature with varying electronic band gap energies for all magnetic phases. Furthermore, the atomic orbital-based density of states reveals the existence of out-of-plane orbitals dominating the top valence states in zigzag- and stripy-AFM phases, giving rise to the localized states. The stability of different magnetic phases and their distinct vibrational and electronic properties make single-layer MnSe a promising candidate for nanoelectronic and spintronic applications.
  • Article
    Citation - WoS: 2
    Citation - Scopus: 2
    Ultra-Thin Structures of Manganese Fluorides: Conversion From Manganese Dichalcogenides by Fluorination
    (Royal Society of Chemistry, 2021) Şahin, Hasan; Nair, Rahul R.; Peeters, François M.; Şahin, Hasan; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of Technology
    In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state.