1. Band-gap engineering of La1−x Nd x AlO3 (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study.
- Author
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Sandeep, D P Rai, A Shankar, M P Ghimire, Anup Pradhan Sakhya, T P Sinha, R Khenata, S Bin Omran, and R K Thapa
- Subjects
LANTHANUM compounds ,PEROVSKITE ,BAND gaps ,DENSITY functional theory ,ELECTRONIC structure ,APPROXIMATION theory - Abstract
The structural, electronic, and magnetic properties of the Nd-doped Rare earth aluminate, La
1−x Ndx AlO3 (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 La1−x Ndx AlO3 alloys may possess half-metallic (HM) behaviors when doped with Nd of a finite density of states at the Fermi level (EF ). 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 La1−x Ndx AlO3 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 EF . 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. [ABSTRACT FROM AUTHOR]- Published
- 2016
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