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Title: Identification of a magnetic phase via a raman spectrum in single-layer MnSe: An ab initio study
Authors: Yayak, Yankı Öncü
Şahin, Hasan
Yağmurcukardeş, Mehmet
Keywords: Density functional theory
Electronic properties
Energy gap
Manganese compounds
Issue Date: Dec-2022
Publisher: Elsevier
Abstract: 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.
Description: Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). This work was partially supported by the BAGEP Award of the Science Academy with funding supplied by Sevinc-Erdal Inonu Foundation. M. Yagmurcukardes acknowledges financial support from the TUBITAK under the project number 122F140.
Appears in Collections:Chemistry / Kimya
Photonics / Fotonik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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