I am an Algerian scientist in the field of computational materials science , using an ab initio methods to study the structural, electronic, magnetic, optical and thermoelectric properties, in the frame of density functional theory. These calculations are done with some codes like Wien2k, BoltzTraP, etc.
The structural, electronic and magnetic properties of the intermetallic compound GdFeSi have been... more The structural, electronic and magnetic properties of the intermetallic compound GdFeSi have been studied using both Local Density Approximation (LDA) and LDA+U within the framework of density functional theory (DFT). At equilibrium, spin polarized calculations with Hubbard approximation were performed and show that GdFeSi shows a typical metallic behavior and carry magnetic moment. The calculated atomic positions, lattice parameters, bulk moduli, electronic structure and magnetic moments agree well with experimental and the unique other theoretical results. Finally, we remarked that the spin-polarization and the Coulomb repulsion potential U play crucially important role in determining the electronic, magnetic and structural properties of this magnetocaloric compound.
Physica C: Superconductivity and its Applications, 2019
In this work, we have studied the electronic structure of iron-based superconductors LnFePO (Ln =... more In this work, we have studied the electronic structure of iron-based superconductors LnFePO (Ln = =La, Pr, Nd, Sm and Gd) and their non-superconducting analogue CeFePO using a first principles method through the band structure calculations. Fe 3d electronic bands are at the origin of the fascinating electronic properties of these materials. The height of the pnictogen hPn and the bond angle Fe-Pn-Fe have been calculated and discussed. We have shown that the behavior of Fe-dz2 and Fe-dxy orbitals under the effect of the rare earth element variation is responsible for the increase of the critical temperature in these systems.
Band structures and Fermi surfaces of RSn 3 (R = Sc, Y, La, Yb, Lu) nonmagnetic intermetallic com... more Band structures and Fermi surfaces of RSn 3 (R = Sc, Y, La, Yb, Lu) nonmagnetic intermetallic compounds have been investigated using the generalized gradient approximation. The spin-orbit coupling (SOC) was included using a full relativistic basis. An attentive study was established on the Fermi region through the band structure with character. The calculations show that the antibond-ing states formed by R − 5d and Sn-5p have an interest role in the superconductivity in RSn 3 systems. GGA+U+SO calculations showed that YbSn 3 is a compensated metal while the rest of the intermetallic compounds RSn 3 (R = Sc, Y, La, and Lu) are uncompensated metals. The Hubbard correction and the spin-orbit coupling are found to be necessary requirements for more understanding of this kind of materials through an accurate description of their electronic structure. > GGA+U +SO calculations were performed on RSn 3 intermetallics. > Band structures and Fermi surfaces show strong dependence on the U parameter and the spin-orbit coupling (SOC). > Fermi surfaces prove that RSn 3 (R = Sc, Y, La, and Lu) are uncompensated metals while YbSn 3 is a compensated compound.
The structural, electronic and magnetic properties of the intermetallic compound GdFeSi have been... more The structural, electronic and magnetic properties of the intermetallic compound GdFeSi have been studied using both Local Density Approximation (LDA) and LDA+U within the framework of density functional theory (DFT). At equilibrium, spin polarized calculations with Hubbard approximation were performed and show that GdFeSi shows a typical metallic behavior and carry magnetic moment. The calculated atomic positions, lattice parameters, bulk moduli, electronic structure and magnetic moments agree well with experimental and the unique other theoretical results. Finally, we remarked that the spin-polarization and the Coulomb repulsion potential U play crucially important role in determining the electronic, magnetic and structural properties of this magnetocaloric compound.
Physica C: Superconductivity and its Applications, 2019
In this work, we have studied the electronic structure of iron-based superconductors LnFePO (Ln =... more In this work, we have studied the electronic structure of iron-based superconductors LnFePO (Ln = =La, Pr, Nd, Sm and Gd) and their non-superconducting analogue CeFePO using a first principles method through the band structure calculations. Fe 3d electronic bands are at the origin of the fascinating electronic properties of these materials. The height of the pnictogen hPn and the bond angle Fe-Pn-Fe have been calculated and discussed. We have shown that the behavior of Fe-dz2 and Fe-dxy orbitals under the effect of the rare earth element variation is responsible for the increase of the critical temperature in these systems.
Band structures and Fermi surfaces of RSn 3 (R = Sc, Y, La, Yb, Lu) nonmagnetic intermetallic com... more Band structures and Fermi surfaces of RSn 3 (R = Sc, Y, La, Yb, Lu) nonmagnetic intermetallic compounds have been investigated using the generalized gradient approximation. The spin-orbit coupling (SOC) was included using a full relativistic basis. An attentive study was established on the Fermi region through the band structure with character. The calculations show that the antibond-ing states formed by R − 5d and Sn-5p have an interest role in the superconductivity in RSn 3 systems. GGA+U+SO calculations showed that YbSn 3 is a compensated metal while the rest of the intermetallic compounds RSn 3 (R = Sc, Y, La, and Lu) are uncompensated metals. The Hubbard correction and the spin-orbit coupling are found to be necessary requirements for more understanding of this kind of materials through an accurate description of their electronic structure. > GGA+U +SO calculations were performed on RSn 3 intermetallics. > Band structures and Fermi surfaces show strong dependence on the U parameter and the spin-orbit coupling (SOC). > Fermi surfaces prove that RSn 3 (R = Sc, Y, La, and Lu) are uncompensated metals while YbSn 3 is a compensated compound.
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