Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

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Author: search.filters.author.Sevik, CemCOAR Access Rights: search.filters.coarAccessRights.embargoed access

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  • Article
    Citation - WoS: 2
    Citation - Scopus: 2
    High-Throughput Analysis of Tetragonal Transition Metal Xenes
    (Royal Society of Chemistry, 2022) Šabani, Denis; Milošević, Milorad V.; Yorulmaz, Uğur; Yağmurcukardeş, Mehmet; Sevik, Cem
    We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.