Structural, electronic and optical properties of AB bilayer graphene intercalated by Sr atom: A first principles study

Farkad, O.; Takassa, R.; Elfatouaki, F.; Hassine, Sanae; Ijdiyaou, Y.; Ibnouelghazi, E.A.; Abouelaoualim, D.

doi:10.1016/j.diamond.2022.109082

Cited by 18 publications

(1 citation statement)

References 47 publications

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“…We assume that the energy XC of the system at a given point is equal to the energy of a homogeneous electron gas with (approximately) the same density at that point. However, we run into problems when describing systems with widely varying electron densities [19,20]. In our calculation, we used the generalized gradient approximation (GGA) in the Perdew-Burke-Ernzerhof (PBE) form instead of the LDA.…”

Section: Methodsmentioning

confidence: 99%

First-principles investigation of the structural, electronic and optical properties of Zn2NbN3

Hassine,

Farkad,

Takassa

et al. 2023

Rev. Mex. Fís.

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An ab initio study using density functional theory (DFT) is carried out to explore the structural, electronic, and opticalproperties of Zn2NbN3 compound. The structural properties of these compound are determined by using the approximation(GGA-PBE) as implemented in WIEN2k. The calculated lattice parameters of the Zn2NbN3 compound are found to bea = 9.91 °A, b = 5.81 °A and c = 5.44 °A . The calculated electronic band structure and density of states indicate that theZn2NbN3 compound is a wide gap semiconductor with a direct band gap of 2.5 eV. The different contributions of the electronicorbitals are discussed using the total and partial DOS with PBE and TB-mBJ approximations , which shows significantcontribution from the Nb-d and N-p. The optical properties such as dielectric function, refractive index, absorption coefficient,and extinction coefficient are calculated and discussed.

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Section: Methodsmentioning

confidence: 99%