Sharma, Durgesh Kumar and Kumar, Sudhir and Auluck, Sushil (2018) Magnetism by embedding 3d transition metal atoms into germanene. Journal of Physics D: Applied Physics, 51 (22). pp. 225006-225013. ISSN 0022-3727

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We have performed a series of first-principles calculations within the framework of density functional theory for germanene including mono vacancy (MV) and double vacancy (DV). Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) in the form of exchange-correlation potential was used. Ten transition metals (TMs) i.e. Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn, have been embedded at MV and DV site for the purpose to introduce magnetism into germanene. We find TM embedded germanene is stable and the value of magnetic moment can be tune with the TM impurities. Further, carbon (C) or nitrogen (N) in the vicinity of MV has been considered to find its influence on stability and total magnetic moment. Present predictions indicate Mn impurity shows largest magnetic moment among considered ten TMs. The Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional based calculations have been also carried out for Mn system only for shake of comparison standpoint. The GGA/HSE06 calculations show better stability of TM embedded germanene after doping of C or N in vicinity of TM. Our calculations may provide a promising approach to design germanene based spintronic devices.

Item Type: Article
Additional Information: Copyright for this article belongs to M/s IOP Publishing.
Subjects: Applied Physics/Condensed Matter
Depositing User: Users 27 not found.
Date Deposited: 20 Dec 2019 06:29
Last Modified: 20 Dec 2019 06:29

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