Publication Details:

Լույս է տեսնում 1966 թվականից՝ տարին 4 անգամ։

Journal or Publication Title:

ՀՀ ԳԱԱ Տեղեկագիր: Ֆիզիկա = Proceedings of the NAS RA: Physics

Date of publication:

2026

Volume:

61

Number:

1

Official URL:

Contributor(s):

Պատ․ խմբ․՝ Գ․ Մ․ Ղարիբյան (1966-1992) ; Գլխ․ խմբ․՝ Վ․ Մ․ Հարությունյան (1993-2021) ; Կ․ Մ․ Ղամբարյան (2022-)

Coverage:

31-32

Abstract:

We realized an exhaustive study about structural, electronic and optical properties of the quaternary alloys B1−xGaxPyBi1−y in zinc blend phase by applying the fullpotential augmented plane wave method FP-LAPW within the scope of density functional theory DFT. Potentials were determined using modified generalized gradient GGA and Becke-Johnson approximations. We analyzed the effects of the compositions (x, y) on the lattice parameters, bulk modulus, and band gap energy, revealing a non linear dependence of these quantities. We also investigated several optical constants, including the real and imaginary parts of the dielectric function, the absorption coefficient α(ω), the refractive index n(ω), and the reflectivity. Our obtained results about lattice parameters, energetic gaps and optical constants for the binary compounds are in well correspondence with the provided experimental and theoretical values. However, for alloys, differences were observed against linearity for lattice constants and bulk modulus. Moreover, we examined the energy band of zinc-based quaternary alloys B1−xGaxPyBi1−y those corresponding to ZnS lattice. It is worth mentioning that this study represents an innovative contribution in the domain of quaternary alloys, since it is the first theoretical analysis about these alloys.

Format:

pdf

Identifier:

oai:arar.sci.am:429106

Call number:

АЖ 415

Location of original object:

ՀՀ ԳԱԱ Հիմնարար գիտական գրադարան