Study of half metallic nature and transport properties of XMnSe2 (X = Ca, Sr and Ba) compounds via ab-initio calculations

Yaqoob, N. and Murtaza, G. and Iqbal, M. Waqas and Noor, N.A. and Mahmood, Asif and Ramay, Shahid M. and Al-Masry, Waheed and Al-Garadi, Najib Y.A. (2020) Study of half metallic nature and transport properties of XMnSe2 (X = Ca, Sr and Ba) compounds via ab-initio calculations. Journal of Materials Research and Technology, 9 (5). pp. 10511-10519. ISSN 22387854

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Abstract

tIn this work, we examine the half-metallic nature, optical and transport properties of ternarymanganese selenides XMnSe2(X = Ca, Sr and Ba) by means of the ab-initio calculations.Hexagonal structures of these selenides have been explored using generalized gradientapproximation (GGA) and predicted ground states parameters exhibits good agreementwith experimental data. Half-metallic nature of studied ternary manganese selenides isconfirmed by investigating band structure with spin polarized density of states (DOS). Inaddition, half-metallic nature has been investigated in terms of integer values of the mag-netic moment. Materials response toward electromagnetic radiation of energy 0−60 eV iscalculated in terms of dielectric constant. Minimum loss of energy and maximum absorp-tion of electromagnetic radiation at low energy region make these materials applicable toInfra-red (IR) devices. Transport properties are also calculated by using BoltzTraP code attemperature 0–800 K. Our computed results of half-metallic nature and transport propertieshave been suggested that studied ternary manganese selenides play vital role in the field ofspintronic and energy devices.

Item Type:	Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Engineering and Applied Sciences (FEAS) > Department of Basic Sciences Lahore
Depositing User:	Dr. Waqas Iqbal
Date Deposited:	26 Dec 2020 09:44
Last Modified:	26 Dec 2020 09:44
URI:	http://research.riphah.edu.pk/id/eprint/1180

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