First Principle Investigation of Structural, Electronic and Optical Properties of Quaternary B_xIn_yGa1−x_−yN Compounds

Abstract

We report on our results obtained on the physical properties of BxInyGa[Formula: see text]N quaternary alloys in the zinc-blende phase that are thoroughly considered by the linearized augmented plane wave method, with a full potential within density functional theory, for different concentrations [Formula: see text] and [Formula: see text] as employed in the Wien2k code. We calculated the structural properties, including lattice constant [Formula: see text] and the bulk modulus [Formula: see text]. We computed as well the band structures, the dielectric constant and the refractive index of our quaternary alloys compounds. Finally, nonlinear dependence on the compositions [Formula: see text] and [Formula: see text] are investigated in-depth and still expecting for experimental confirmations. To the best of our knowledge, this is the first theoretical investigation of BxInyGa[Formula: see text]N alloy conducted to date.

Structural, mechanical, electronic, thermal, and optical properties of the inverse-Heusler compounds X2RuPb(X = La, Sc): A first-principles investigation

“…Several approaches may be used to determine the physical characteristics of materials, such as electronic structures. The technique of augmented plane waves (FP-LAPW) [33,34] and the full-potential linear muffin-tin orbital (FP-LMTO) [35,36] are two of the most well-known ab-initio approaches that are applicable. Moreover, it may be used to solve the (DFT) equations [37], the most widely used and effective method for many years.…”