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- W4297626108 abstract "Density-functional theory calculations with spin-polarized generalized gradient approximation and Hubbard $U$ correction is carried out to investigate the mechanical, structural, electronic and magnetic properties of graphitic heptazine with embedded $mathrm{Fe}$ atom under bi-axial tensile strain and applied perpendicular electric field. It was found that the binding energy of heptazine with embedded $mathrm{Fe}$ atom system decreases as more tensile strain is applied and increases as more electric field strength is applied. Our calculations also predict a band gap at a peak value of 5 tensile strain but at expense of the structural stability of the system. The band gap opening at 5 tensile strain is due to distortion in the structure caused by the repulsive effect in the cavity between the lone pairs of edge nitrogen atoms and $mathrm{d}_{{xy}}/mathrm{d}_{x^2-y^2}$ orbital of Fe atom, hence the unoccupied $mathrm{p}_z$-orbital is forced to shift towards higher energy. The electronic and magnetic properties of the heptazine with embedded $mathrm{Fe}$ system under perpendicular electric field up to a peak value of 10 $mathrm{V/nm}$ is also well preserved despite obvious buckled structure. Such properties may be desirable for diluted magnetic semiconductors, spintronics, and sensing devices." @default.
- W4297626108 created "2022-09-30" @default.
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- W4297626108 date "2017-03-06" @default.
- W4297626108 modified "2023-09-25" @default.
- W4297626108 title "First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom" @default.
- W4297626108 doi "https://doi.org/10.48550/arxiv.1703.01922" @default.
- W4297626108 hasPublicationYear "2017" @default.
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