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Ti2VGe Heuslerene: Theoretical prediction of a novel 2D material

Abstract

The electronic, optical and mechanical properties of the Heusler Ti2VGe compound in the bulk shape and a newly predicted graphene-like slice of, entitled as Heuslerene, are studied via the density functional theory (DFT), full-potential linearized augmented plane-waves plus local orbitals (FP-LAPW+lo) method, and generalized gradient approximation (PBE-GGA). Band structure (BS) and Magnetic calculations show it is a strong non-magnetic metal. Optical parameters, such as the real and imaginary parts of the dielectric function, the absorption coefficient, the energy loss function spectra, and the refractive index are investigated and the results show in general a redshift in all these parameters compared to those of the bulk form. Also, stability of the Heuslerene sheet is explored from various points of view, ended up with complete stability of this proposed nanosheet.

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Publication details

The article was received on 13 Jun 2019, accepted on 07 Oct 2019 and first published on 08 Oct 2019


Article type: Paper
DOI: 10.1039/C9TC03176F
J. Mater. Chem. C, 2019, Accepted Manuscript

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    Ti2VGe Heuslerene: Theoretical prediction of a novel 2D material

    A. Boochani, M. Jamal, M. SHAHROKHI, B. Nowrozi , M. B. Gholivand, J. Khodadadi, E. Sartipi, M. Amiri, M. Asshabi and A. Yari, J. Mater. Chem. C, 2019, Accepted Manuscript , DOI: 10.1039/C9TC03176F

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