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Investigation of the physical properties of two Laves phase compounds HRh₂ (H = Ca and La): A DFT study

Md. Zahidur Rahaman

Department of Physics, Pabna University of Science and Technology, Pabna 6600, Bangladesh

Department of Physics, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh

E-mail Address: zahidur.physics@gmail.com

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and

Md. Atikur Rahman

Department of Physics, Pabna University of Science and Technology, Pabna 6600, Bangladesh

E-mail Address: atik0707phy@gmail.com

Corresponding author.

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https://doi.org/10.1142/S0217979218501497Cited by:21 (Source: Crossref)

Abstract

By using the first-principle calculations, the structural, elastic, electronic and optical properties of Laves phase intermetallic compounds CaRh₂ and LaRh₂ prototype with MgCu₂ are investigated. The evaluated lattice parameters are consistent with the experimental values. The important elastic properties, such as bulk modulus B, shear modulus G, Young’s modulus Y and the Poisson’s ratio v, are computed by applying the Voigt–Reuss–Hill (VRH) approximation. The analysis of Pugh’s ratio exhibits the ductile nature of both the phases. Electronic conductivity is predicted for both the compounds. Most of the contribution comes from Rh-4d states. The study of bonding characteristics reveals the existence of ionic and metallic bonds in both intermetallics. The study of optical properties indicates that CaRh₂ is a better dielectric material than LaRh₂. Absorption quality of both the phases is good in the ultraviolet region.

Keywords:

PACS: 31.15.A-

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