A5073902244- Magnetic and transport properties of perovskites and related materials
- Multiferroics and related materials
- Ferroelectric and Piezoelectric Materials
- Heusler alloys: electronic and magnetic properties
- Thermal Expansion and Ionic Conductivity
- Electronic and Structural Properties of Oxides
- Thermodynamic and Structural Properties of Metals and Alloys
- MXene and MAX Phase Materials
- Metal and Thin Film Mechanics
- Aluminum Alloys Composites Properties
- Microwave Dielectric Ceramics Synthesis
- Intermetallics and Advanced Alloy Properties
- High-pressure geophysics and materials
Université Oran 1 Ahmed Ben Bella
2006-2024
Sorbonne Université
2010
Centre National de la Recherche Scientifique
2010
Institut des NanoSciences de Paris
2010
Université Mustapha Stambouli de Mascara
2006-2008
We conducted a comparative study of various reconstructions for the (001) surfaces SrTiO(3), BaTiO(3), SrZrO(3) and BaZrO(3) perovskites through calculations within density functional theory. The atomic structure, thermodynamic stability charge distribution ideal AO or BO(2) terminations, as well so-called double layer were analysed, it was found that all most stable are (2 × 2) (√2 √2) ones. This is mainly due to stress release formation long B-chains. On Ti-based perovskites, these be...
The effect of epitaxial strain on structural, magnetic and electronic properties BaFeO3 perovskite oxide are investigated from first principles calculations, using the density functional theory (DFT) plus Hubbard approach (DFT+U) within generalized gradient approximation. Hybrid based mixed exact Hartree-Fock DFT exchange energy functionals, also performed. For ground state DFT+U is found more suitable to describe half metallic ferromagnetic cubic BaFeO3. Jahn-Teller distortions, oxygen...
ABSTRACTIn this paper, we report a density functional theory (DFT) calculation study based on the full potential linear augmented plane wave (FP-LAPW) to investigate effect of Fe incorporation in hexagonal BaTiO3 with high content x=0.5: BaTi0.5Fe0.5O3.We discuss structural, mechanical, electronic and magnetic properties as well spontaneous electrical polarisation P. The partial substitution conserves doubles its initial value from 0.12 0.25 C/m2. In contrast nonmagnetic BaTiO3, observe net...
Abstract This theoretical study investigated ultrathin [BaFeO 3 ] m /[BaTiO n superlattices with varying periodicities m/n from 1 to 4. At structural level, important relaxations occur, resulting in Ti-O, Fe-O, and Ba-O ferroelectric displacements. The Ti-O displacements our reached an amplitude of 32.8 % which is larger than its bulk value BaTiO 0.125 Å. In addition, Fe-O the range [0.043, 0.122] Å appeared BaFeO layers superlattices. electronic structure analysis revealed a half-metallic...
The effect of epitaxial strain on structural, magnetic and electronic properties BaFeO 3 per- ovskite oxide are investigated from first principles calculations, using the Density Functional The- ory (DFT) plus Hubbard approach (DFT+U) within Generalized Gradient Approximation (GGA). Hybrid functional based mixed exact Hartree-Fock (HF) DFT exchange energy functionals, also performed. For ground state calculations,the DFT+U is found more suitable to describe half metallic ferromagnetic cubic...