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B-cation effect on the electronic and magnetic properties of CeBO3 (B=Ga, In) compounds from first principles study |
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| Authors: | W HasniA Boukortt B BekkoucheS Kacimi M DjermouniA Zaoui |
| Institution: | a Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès 22000, ALGERIA b Elaboration Characterization Physico-Mechanics of Materials and Metallurgical Laboratory ECP3M, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, ALGERIA c Signals and Systems Laboratory, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, ALGERIA |
| Abstract: | The ab initio APW+lo method is used to study the cation effect on the electronic structure of CeBO3 (B=Ga, In) compounds. High-pressure structural behavior, magnetic phase stabilities and electronic properties of both materials have been investigated. The observed most stable phases are the orthorhombic (Pnma) and hexagonal (P63cm) for CeGaO3 and CeInO3, respectively. It is shown that the ferromagnetic (FM) state in CeGaO3 is energetically more favorable than the anti-ferromagnetic (AFM) one, unlike CeInO3 where the AFM-III configuration is the lowest in energy. LSDA+U calculation shows that the valence band maximum is located at T point and the conduction band minimum is located at the center of the Brillouin zone, resulting in a wide indirect energy band gap of about 3.6 eV in the ferromagnetic ordering CeGaO3 which is typical of semiconductor with large gap. CeInO3 compound keeps the metallic character using DFT+U calculation. |
| Keywords: | DFT+U High-pressure Magnetic structure Electronic properties Perovskites Rare earth elements |
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