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Optimal Bandgap of Double Perovskite La-Substituted Bi2FeCrO6 for Solar Cells:an ab initio GGA+U Study

Chinese Physics Letters 2017年第1期34卷 81-85页

作者： B.Merabet H.Alamri M.Djermouni A.Zaoui S.Kacimi a.boukortt M.Bejar Electrotechnics Department Faculty of TechnologyMustapha Stambouli UniversityMascara 29000Algeria Computational Materials Physics Laboratory UDL-SBA 22000Algeria Physics Department-University College Umm Ai-Qura UniversityMakkahSaudi Arabia Centre Universitaire Ahmed Zabana Relizane 48000Algeria Elaboration Characterization Physico-Mechanics of Materials and Metallurgical Lboratory ECP3M Faculty of Sciences and TechnologyAbdelhamid Ibn Badis University of MostaganemMostaganem 27000Algeria Laboratoire de Physique Appliquee Faculte des SciencesUniversite de SfaxSfax 3000Tunisie

The ab initio generalized gradient approximation (GGA)+U study of multiferroic (La Bi )2FeCrO6 in pnma structure and ferri-magnetic order, including Hubbard corrections ( eV) for transition metal/rare earth d-electrons with 20 atoms cell, shows optimum local magnetic moments of (Cr , Fe equal to (−2.56, 4.14) μB and an ideal spin-down band gap of 1.54 eV. Tuned-band gap La-substituted double oxide perovskites BFCO should exhibit enhanced visible-light absorption and carrier mobility, thus could be convenient light absorbers and then efficient alternatives to wide-gap chalcopyrite absorber-based solar cells failing to achieve highest power conversion efficiencies, and even compete with their metal-organic halide perovskites counterparts.

关键词： Cr La Optimal Bandgap of Double Perovskite La-Substituted Bi2FeCrO6 for Solar Cells:an ab initio GGA+U Study Fe Bi GGA

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Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

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Chinese Physics B 2017年第1期26卷 375-385页

作者： A Dahani H Alamri B Merabet A Zaoui S Kacimi a.boukortt M Bejar Laboratoire de Physique Computationnelle des Materiaux Universite Dfillali Liabes de Sidi Bel-Abbes Sidi Bel-Abbes 22000 Algeria Universite Moulay Tahar Faculte de Technologie Saida 20000 Algeria Umm AI-Qura University Physics Department-University College Makkah Saudi Arabia Universite Mustapha Stambouli Faculte de Technologie Mascara 29000 Algeria Elaboration Characterization Physico-Mechanics of Materials and Metallurgical Laboratory ECP3M Faculty of Sciences and Technology Abdelhamid Ibn Badis University of Mostaganem Mostaganem 27000 Algeria Laboratoire de Physique Appliquee Faculte des Sciences Universite de Sfax Sfax 3000 Tunisia

The density functional calculation is performed for centrosymmetric（La–Pm） GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA＋U exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U = 0.478 Ry on the magnetic phase stability and the densities of states. LSDA＋U calculation shows that the ferromagnetic（FM） state of RGaO3 is energetically more favorable than the anti-ferromagnetic（AFM） one, except for LaGaO3 where the NM state is the lowest in energy. The energy band gaps of RGaO3 are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap.

关键词： DFT+U+SO strongly correlated electron systems magnetism rare earth gallates perovskites

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Enhancement of Ferromagnetic Ordering Curie Temperature in N-Doped MgO under Hydrostatic Pressure

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Modeling and Numerical Simulation of Material Science 2012年第2期2卷 37-42页

作者： Ali Mir Benaissa Bekkouche Abdelkader boukortt Salima Kacimi Mostefa Djermouni Ali Zaoui Elaboration Characterization Physico-Mechanics of Materials and Metallurgical Laboratory ECP3M Faculty of Sciences and Technology Abdelhamid Ibn Badis University of Mostaganem Mostaganem Algeria Modelling and Simulation in Materials Science Laboratory Djillali Liabès University of Sidi Bel-Abbès Sidi Bel-Abbès Algeria Signals and Systems Laboratory Abdelhamid Ibn Badis University of Mostaganem Mostaganem Algeria

We have explored the magnetic properties of Nitrogen doped cubic MgO using the full potential linearized augmented plane wave (FP-LAPW) method. The unit cell has 128 atoms, and two Nitrogen atoms are placed in the positions of oxygen sites. This corresponds to 3.125% doping concentration. Our calculations predict that the ferromagnetic state, with a magnetic moment of about 1.0 μB per Nitrogen-dopant, is more favorable in energy than the nonmagnetic state, and the ferromagnetic correlations are influenced by the impurity bound state. The magnetic moment mainly arises from p orbital of Nitrogen which substitutes the Oxygen atom, with a little contribution from the Oxygen atoms surrounding Nitrogen atom. The resulting band structure and densities of states agree well with the recent theoretical works. The ferromagnetic ordering temperatures obtained from DFT simulations have been given in detail. Our results show that the pressure enhances the temperature in MgO:N.

关键词： APW + lo Method Impurity Defects Ferromagnetic Semiconductor

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