2020   01   en   p.25-29 S.S. Huseynova,
First principles study Ge -doped monolayer graphene


The electronic and structural properties of vacancy in graphene and doping of graphene with Ge calculated by the density functional theory (DFT) method within the Generalized Gradient Approximation (GGA). To simulate the vacancy effects have been studied 54 and 18 atom supercells to account for possible program software. Ferromagnetic spin ordering of vacancy of carbon atoms have been studied. It was shown that ferromagnetic ordering of the carbon atoms vacancies are located near the doping Ge atom. In addition DOS for 18 graphene atoms doped by Ge for s, p, d state have been calculated.

Keywords: ab initio calculation, DFT, ATK, graphene, Ge-doped, supercell, DOS, magnetic moment.
PACS: 31.10.+z, 31.15.E−, 75.50.Gg.

Received: 10.03.2020


Institute of Physics, 131 H. Javid, Baku Az-1143, Azerbaijan
E-mail: suma_huseynova.physics@mail.ru

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