Ab Initio Modeling of the Effect of the Position and Properties of Ordered Vacancies on the Magnetic State of a Graphene Monolayer

Asadov, M. M.; Mustafaeva, S. N.; Guseinova, S. S.; Лукичев, В. Ф.; Тагиев, Д. Б.

doi:10.1134/s1063783421050036

Cited by 8 publications

(1 citation statement)

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“…The geometry, electronic structure and magnetic moment of the impurity centers were calculated using the ab initio method. The studied hexagonal structure models of ZnO-based wurtzite comprised Zn and by the generalized gradient approximation (GGA) method using the Perdew−Burke−Ernzerhof (PBE) functional [21,22]. The plane wave cutting energy in the pseudo-wave function calculation was equal to 30 Ry.…”

Section: Calculation Model and Detailsmentioning

confidence: 99%

Ab initio calculations of electronic properties and charge transfer in Zn-=SUB=-1-x-=/SUB=-Cu-=SUB=-x-=/SUB=-O with wurtzite structure

Asadov

Mustafaeva

Guseinova

et al. 2022

Physics of the Solid State

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The results of studying the electronic structure and the influence of the local environment of the copper impurity on the properties and magnetic moment in supercells in Zn1-xCuxO are presented. DFT calculations were carried out in the local electron density (LDA) and generalized gradient approximation (GGA). The band structure of in Zn1-xCuxO was calculated taking into account the correction for spin polarization and the strong electronic interaction. DFT LSDA + U and SGGA + U (U is the Coulomb interaction) calculations made it possible to take into account the contributions of the 3d shells of the Zn and Cu cations to the band spectrum of in Zn1-xCuxO. The introduction of copper into the ZnO lattice leads to a change in the impurity and valence bands of in Zn1-xCuxO. In this case, the bottom of the in Zn1-xCuxO conduction band shifts towards low energies. The total density of electronic states of in Zn1-xCuxO near the Fermi level is mainly determined by the 3d states of Zn and Cu and the 2p state of oxygen. ZnO doped with copper acquires a magnetic moment. The introduction of a vacancy into a supercell in Zn1-xCuxO noticeably changes the local magnetic moment. As the copper concentration in Zn1-xCuxO (x=0, 0.01, and 0.02) increases, the conductivity of the samples in both constant and alternating current increased, and the activation energy of conduction decreased. Keywords: ZnO, copper doping, density functional theory, band calculations, electronic structure, localized magnetic moment, defect formation energies, Zn1-xCuxO, charge transfer, parameters of localized states.

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Section: Calculation Model and Detailsmentioning

confidence: 99%