Universiti Teknologi Malaysia Institutional Repository

Ab initio study of the structural, electronic, elastic and thermal properties of RMn2Ge2 (R = Ca, Nd and Y) intermetallic compounds

Miloud Abid, O. and Yakoubi, Abdelkader and Tadjer, Abdelkader and Khenata, Rabah and Ahmed, Rashid and Murtaza, Ghulam M. and Omran, Saad and Azam, Sikander A. (2014) Ab initio study of the structural, electronic, elastic and thermal properties of RMn2Ge2 (R = Ca, Nd and Y) intermetallic compounds. Journal of Alloys and Compounds, 616 . pp. 475-482. ISSN 0925-8388

Full text not available from this repository.

Official URL: http://dx.doi.org/10.1016/j.jallcom.2014.07.146

Abstract

Intermetallic RMn2Ge2 ternary compounds have attracted considerable attention from researchers in recent years because they show strong indications for novel magnetic characteristics and they have the potential to reveal the mechanism of superlattices. The study of the paramagnetic, ferromagnetic and antiferromagnetic phases affirms the strong dependence to the distance between atomic species in these compounds. In this study, we investigated the structural, elastic, electronic and thermodynamic properties of the intermetallic RMn2Ge2 (R = Ca, Nd and Y) compounds. To carry out this study, we used the full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo), a scheme of calculations developed within the frame work of density functional theory (DFT). To incorporate the exchange correlation (XC) energy and corresponding potential into the total energy calculations, local density approximation (LDA) parameterized by Perdew and Wang is taken into account. Analysis of the density of states (DOS) profile illustrates the conducting nature of these intermetallic compounds; with a predominantly contribution from the R and Mn-d states. At ambient conditions, calculations for elastic constants (C11, C12, C13, C44, C33 and C66) are also performed, which point to their brittle character. In addition, the quasi harmonic Debye model was used to predict the thermal properties, together with relative expansion coefficients and heat capacity. Ab initio study of the structural, electronic, elastic and thermal properties of RMn2Ge2 (R = Ca, Nd and Y) intermetallic compounds.

Item Type:Article
Uncontrolled Keywords:Ab initio calculations, elastic properties, intermetallic compounds, magnetic properties, mechanical properties, thermal properties
Subjects:Q Science
Divisions:Science
ID Code:51697
Deposited By: Siti Nor Hashidah Zakaria
Deposited On:01 Feb 2016 11:53
Last Modified:16 Oct 2018 15:30

Repository Staff Only: item control page