A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds

A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds

Full potential linearized augmented plan wave (FP-LAPW) method based on density functional theory (DFT) is employed to investigate the structural, optoelectronic, elastic and magnetic properties of cubic XAlO3 (X = Nd, Gd) perovskites. The optimized unit cells have been used to expose the thermodyna...

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Bibliographic Details
Main Authors: Mehwish K. Butt, Muhammad Yaseen, Ijaz A. Bhatti, Javed Iqbal, Misbah, Adil Murtaza, Munawar Iqbal, Murefah mana AL-Anazy, M.H. Alhossainy, A. Laref
Format: Article
Language:English
Published: Elsevier 2020-11-01
Series:Journal of Materials Research and Technology
Subjects:
DFT
Electronic properties
Half-metallic ferromagnetism
Elastic properties
Optical parameters
Online Access:http://www.sciencedirect.com/science/article/pii/S2238785420320214

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http://www.sciencedirect.com/science/article/pii/S2238785420320214

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