Universiti Teknologi Malaysia Institutional Repository

First-principles study of structural, electronic, elastic and thermal properties of intermetallic ternary compounds (RMn2Si2: R=Ce and Nd)

Louhab, H. and Yakoubi, A. and Khachai, H. and Miloud Abid, O. and Khenata, Rabah and Ahmed, Rashid and Murtaza, Ghulam M. and Omran, Saad (2015) First-principles study of structural, electronic, elastic and thermal properties of intermetallic ternary compounds (RMn2Si2: R=Ce and Nd). Materials Science in Semiconductor Processing, 38 . pp. 31-40. ISSN 1369-8001

Full text not available from this repository.

Official URL: http://dx.doi.org/10.1016/j.mssp.2015.04.004

Abstract

In this study, the structural, magnetic, electronic, elastic and thermal properties of the ternary intermetallic, RMn2Si2 (R=Ce and Nd), compounds are presented. The study is carried out by employing the full-potential (FP) linearized augmented plane wave (LAPW) plus local orbital (lo) approach based on the density functional theory (DFT). To depict the exchange-correlation energy (an important component of total energy calculations), the local-density approximation and the local spin density approximation (LDA/LSDA) are used. Our calculated results for equilibrium lattice parameters are in good agreement with the available experimental measurements. The total energy calculations reveal the strong dependence to the distance between atomic species in these compounds. The analysis of the partial and total densities of states (DOS) of both compounds (CeMn2Si2 and NdMn2Si2) demonstrates their metallic and magnetic character as well. Whereas the calculated values of Poissons ratio and B/G present their brittle makeup. At the end, using a quasi-harmonic Debye model as implemented in GIBBS code, the thermal properties were calculated

Item Type:Article
Uncontrolled Keywords:intermetallic ternary compounds, low-temperature superconductors
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:55302
Deposited By: Fazli Masari
Deposited On:24 Aug 2016 11:37
Last Modified:15 Feb 2017 15:10

Repository Staff Only: item control page