Band-gap engineering of La1-xNdxAlO3 (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

doi:10.1088/1674-1056/25/6/067101

Abstract

The structural, electronic, and magnetic properties of the Nd-doped Rare earth aluminate, La_1-xNd_xAlO₃ (x = 0% to 100%) alloys are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The effects of the Nd substitution in LaAlO₃ are studied using the supercell calculations. The computed electronic structure with the modified Becke-Johnson (mBJ) potential based approximation indicates that the La_1-xNd_xAlO₃ alloys may possess half-metallic (HM) behaviors when doped with Nd of a finite density of states at the Fermi level (E_F). The direct and indirect band gaps are studied each as a function of x which is the concentration of Nd-doped LaAlO₃. The calculated magnetic moments in the La_1-xNd_xAlO₃ alloys are found to arise mainly from the Nd-4f state. A probable half-metallic nature is suggested for each of these systems with supportive integral magnetic moments and highly spin-polarized electronic structures in these doped systems at E_F. The observed decrease of the band gap with the increase in the concentration of Nd doping in LaAlO₃ is a suitable technique for harnessing useful spintronic and magnetic devices.

Keywords: density functional theory rare earth aluminates perovskites electronic structures

Received: 24 May 2015
Revised: 09 February 2016
Accepted manuscript online:

PACS:	71.15.-m	(Methods of electronic structure calculations)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Eh	(Rare earth metals and alloys)
	74.62.Dh	(Effects of crystal defects, doping and substitution)

Fund:

Project supported by the DST-SERB, Dy (Grant No. SERB/3586/2013-14), the UGCBSR, FRPS (Grant No. F.30-52/2014), the UGC (New Delhi, India) Inspire Fellowship DST (India), and the Deanship of Scientific Research at King Saud University (Grant No. RPG-VPP-088). M P Ghimire thanks the Alexander von Humboldt Foundation, Germany for the financial support.

Corresponding Authors: Sandeep
E-mail: sndp.chettri@gmail.com

Cite this article:

Sandeep, D P Rai, A Shankar, M P Ghimire, Anup Pradhan Sakhya, T P Sinha, R Khenata, S Bin Omran, R K Thapa Band-gap engineering of La_1-xNd_xAlO₃ (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study 2016 Chin. Phys. B 25 067101

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Band-gap engineering of La1-xNdxAlO3 (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

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Band-gap engineering of La_1-xNd_xAlO₃ (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study