Structural, electronic and magnetic properties of Mn doped CeO2: An ab-initio study

• Published in: Physica. B, Condensed matter Vol. 601; p. 412443
• Main Authors: El-Achari, T., Goumrhar, F., Drissi, L.B., Laamara, R. Ahl
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15.01.2021; Elsevier BV
• Subjects: ab-initio approach; CeO2; Cerium oxides; Chemical compounds; Conductors; CPA-KKR-GGA/SIC; Curie temperature; DMO; Electronic structure; Ferromagnetic phases; Ferromagnetism; Fluorite; Half-metalicity; Impurities; Magnetic fields; Magnetic properties; Magnetism; Manganese; Studies; CeO2; Half-metalicity; ab-initio approach; CPA-KKR-GGA/SIC; DMO; Curie temperature
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2020.412443

Onwards the ab-initio approach, we investigate the electronic structure of the Mn doped CeO2 Ceria Fluorite-like. We have studied the stability of the Diluted Magnetic Oxides (DMO)-compounds as function of the impurity. A stable half-metallic ferromagnetic phase is revealed after introducing Mn impurities in the non-magnetic semi-conductor intrinsic CeO2. The total moments of the doped system vary from 0.234 to 0.744 μB for 8% and 25% of Mn. The interaction responsible for magnetism is also determined. Finally, the variation of the Curie temperature, which has reached about 840 (K) for 25% of Mn impurity in instead of 340 (K) for 8% is also determined. •The Ab-initio calculations are performed to study the electronic and magnetic properties of Mn doped CeO2.•The stability of the CeO2 compound has been study as function of the Mn impurity.•A stable half-metallic ferromagnetic phase is revealed after introducing Mn in the pure semiconductor CeO2.•The interaction responsible for magnetism is also determined.