First-Principle Calculations of Structural, Elastic, and Electronic Properties of Intermetallic Rare Earth R2Ni2Pb (R = Ho, Lu, and Sm) Compounds

Benkaddour, Y. and Abdelaoui, A. and Yakoubi, Abdelkader and Khachai, Houari and Al-Douri, Yarub and Bin-Omran, Saad and Shankar, Amit and Khenata, Rabah and Voon, Chun Hong and Prakash, Deo and Verma, Keshav Deo (2018) First-Principle Calculations of Structural, Elastic, and Electronic Properties of Intermetallic Rare Earth R2Ni2Pb (R = Ho, Lu, and Sm) Compounds. Journal of Superconductivity and Novel Magnetism, 31 (2). pp. 395-403. ISSN 1557-1939

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Official URL: https://doi.org/10.1007/s10948-017-4234-y

Abstract

The structural, elastic, and electronic properties of rare earth intermetallic R2Ni2Pb (where R = Ho, Lu, and Sm) compounds were investigated with the density functional theory (DFT) calculations. The calculations are performed using the full potential-linearized augmented plane wave (FP-LAPW) method within the framework of local density approximation (LDA). The calculated values of the equilibrium lattice constants were in agreement with the available experimental values. The elastic constants (Cij) were also calculated to understand the mechanical properties and structural stability of the compounds. Furthermore, the density of states and the charge density distributions of the compounds were calculated to understand the nature of the bonding in the material. The calculated results are in accordance with the available data in the literature.

Item Type: Article
Uncontrolled Keywords: Crystal structure; Density functional theory; Elastic constants; Electronic properties; Intermetallic R2Ni2Pb compounds
Subjects: Q Science > Q Science (General)
Q Science > QC Physics
T Technology > TK Electrical engineering. Electronics Nuclear engineering
Divisions: Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 13 Sep 2019 02:23
Last Modified: 13 Sep 2019 02:31
URI: http://eprints.um.edu.my/id/eprint/22320

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