Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/12759
Title: High-throughput analysis of tetragonal transition metal Xenes
Authors: Yorulmaz, Uğur
Šabani, Denis
Yağmurcukardeş, Mehmet
Sevik, Cem
Milošević, Milorad V.
Keywords: Ferromagnetic materials
Transition metals
Vibrations
Issue Date: Nov-2022
Publisher: Royal Society of Chemistry
Abstract: 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.
URI: https://doi.org/10.1039/d2cp04191j
https://hdl.handle.net/11147/12759
Appears in Collections:Photonics / Fotonik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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