The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study

Abstract

The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under normal pressure. We have carried out the plane-wave pseudopotential approach within the framework of the first-principle density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters show a good agreement with the experimental and other theoretical results. The most important elastic properties including the bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν of the cubic type structure MgCu are determined under pressure by using the Voigt-Reuss-Hill (VRH) averaging scheme. The results show that the MgCu intermetallic becomes unstable under pressure more than 15 GPa. The study of Cauchy pressure and Pugh's ratio exhibit brittle nature of MgCu at ambient condition and the compound is transformed into ductile nature with the increasing of pressure. For the first time we have investigated the electronic and optical properties of MgCu. The electronic band structure reveals metallic conductivity and the major contribution comes from Cu-3d states. Reflectivity spectrum shows that the reflectivity is high in the ultraviolet region up to 72 eV.

First Principles Investigation of Structural, Electronic and Optical Properties of MgRh Intermetallic Compound

“…We are unable to compare our investigated result since there is no previous result available for the electronic and optical properties of intermetallic MgRh. Just one literature is available for the investigation of the electronic and optical properties of MgCu at ambient condition [22]. Our investigated data is nearly similar with the calculated data of MgCu since both compounds are similar in nature.…”

First-Principles Calculations of Structural, Electronic and Optical Properties of HfZn2

“…5(b). The value of the static dielectric constant of HfZn 2 is 250 which is quite large and can be used as a good dielectric material since materials with high dielectric constants are useful in the manufacture of high value capacitors [19]. We observe that the real part ε 1 (ω) of the dielectric function vanishes at about 16.5 eV.…”

“…The dielectric function describes what an electric field such as an oscillating light wave does to material [19]. The quantity ε 1 (ω) represents how much a material becomes polarized when an electric field is applied due to creation of electric dipoles in the material while ε 2 (ω) represents absorption in a material [19].…”

“…The quantity ε 1 (ω) represents how much a material becomes polarized when an electric field is applied due to creation of electric dipoles in the material while ε 2 (ω) represents absorption in a material [19]. When a material is transparent ε 2 (ω) is zero, but becomes nonzero when absorption begins.…”

“…The refractive index determines how much light is bent, or refracted, when entering a material [19]. The refractive index of HfZn 2 is represented in Fig.…”