Saadi Berri - Academia.edu (original) (raw)
Papers by Saadi Berri
Computational Condensed Matter
Journal of superconductivity and novel magnetism, Mar 2, 2024
Ukrainian Journal of Physics
We study the electronic structure, magnetization, and thermoelectric properties of CsPd0.875Cr0.1... more We study the electronic structure, magnetization, and thermoelectric properties of CsPd0.875Cr0.125I3 obtained by doping CsPdI3 with atoms of the 3d transition metal Cr. By applying the generalized-gradient-approximation (GGA) and the GGA + U one, we found that CsPd0.875Cr0.125I3 alloy exhibits a completely metallic characteristic. Changes in the thermoelectric properties of the alloy are determined with the use of the BoltzTrap code. The electronic thermal conductivities (k/т), Seebeck coefficients (S), power factors (PF), and electrical conductivities (q/т) are calculated. The value of the ZT merit factor is near 1 at room temperature, by indicating that CsPd0.875Cr0.125I3 is a good candidate for thermoelectric applications at high and low temperatures.
Journal of Science: Advanced Materials and Devices, Sep 1, 2016
Abstract A first-principles approach is used to study the structural, electronic and magnetic pro... more Abstract A first-principles approach is used to study the structural, electronic and magnetic properties of the Co2TaAl Heusler compound with CuHg2Ti-type structure. The investigation was done using the (FP-LAPW) method where the exchange-correlation potential was calculated with the frame of GGA by Perdew et al. (Phys. Rev. Lett. 77 (1996) 3865). At ambient conditions our calculations predict that Co2TaAl is half-metallic ferromagnet (HMF) with a magnetic moment of 2 μB/fu and HM flip gap of 0.58 eV. In addition, the ferromagnetic phase is found to be energetically more favorable than paramagnetic phase. Therefore, the Co2TaAl Heusler compound is a candidate material for future spintronic applications.
Nucleation and Atmospheric Aerosols, 2015
Structural, electronic and magnetic properties of three semi-Heusler compounds of CoTiSb, NiTiSb ... more Structural, electronic and magnetic properties of three semi-Heusler compounds of CoTiSb, NiTiSb and FeTiSb were calculated by the method (FP-LAPW) which is based on the DFT code WIEN2k. We used the generalized gradient approximation (GGA (06)) for the term of the potential exchange and correlation (XC) to calculate structural properties, electronic properties and magnetic properties. Structural properties obtained as the lattice parameter are in good agreement with the experimental results available for the electronic and magnetic properties was that: CoTiSb is a semiconductor NiTiSb is a metal and FeTiSb is a half-metal ferromagnetic.
Journal of Superconductivity and Novel Magnetism, Jan 30, 2016
With ab initio calculations, we studied the structural, electronic, and magnetic properties of qu... more With ab initio calculations, we studied the structural, electronic, and magnetic properties of quaternary Heusler compounds KCaCX (X = Br and I) adopted stable and metastable phases. We found that the most stable structure is type-3 atomic arrangement configuration where K
Ukrainian Journal of Physics, Dec 20, 2021
CsPd 0.875 Cr 0.125 I 3 : PROMISING CANDIDATE FOR THERMOELECTRIC APPLICATIONS We study the electr... more CsPd 0.875 Cr 0.125 I 3 : PROMISING CANDIDATE FOR THERMOELECTRIC APPLICATIONS We study the electronic structure, magnetization, and thermoelectric properties of CsPd0.875Cr0.125I3 obtained by doping CsPdI3 with atoms of the 3 transition metal Cr. By applying the generalized-gradient-approximation (GGA) and the GGA + U one, we found that CsPd0.875Cr0.125I3 alloy exhibits a completely metallic characteristic. Changes in the thermoelectric properties of the alloy are determined with the use of the BoltzTrap code. The electronic thermal conductivities (/), Seebeck coefficients (S), power factors (PF), and electrical conductivities (/) are calculated. The value of the merit factor is near 1 at room temperature, by indicating that CsPd0.875Cr0.125I3 is a good candidate for thermoelectric applications at high and low temperatures.
Chemical Physics Letters, Sep 1, 2023
Optical Materials, Dec 1, 2022
In this work, Cu 2 ZnSnS 4 (CZTS) thin films were prepared by thermal evaporation from Cu 2 SnS 3... more In this work, Cu 2 ZnSnS 4 (CZTS) thin films were prepared by thermal evaporation from Cu 2 SnS 3 and ZnS initially mixed by a mechanical alloying process. Structural and optical properties of CZTS films have been studied. X-ray diffraction results showed that the semiconductor has the Kesterite structure, and the optical absorption coefficient and band gap energy of the thin films were about 10 4 cm À1 and 1.46 eV, respectively. The structural and optical properties of Kesterite CZTS, studied by using the full potential linearized augmented plane wave method within the density functional theory, showed good agreement with our experimental results. The surface morphological studies revealed the formation of a smooth, compact and uniform CZTS surface.
Energy storage, Aug 19, 2022
Density functional theory calculations of electron paramagnetic resonance (EPR) parameters, such ... more Density functional theory calculations of electron paramagnetic resonance (EPR) parameters, such as electronic g tensors and metal hyperfine interaction (A) tensors, have been completed for a series of VO 2+ complexes. g tensors were calculated with the zeroth-order regular approximation (ZORA) for relativistic effects as incorporated into the Amsterdam Density Functional (ADF) program. The A tensors were calculated by relativistic and nonrelativistic methods as implemented in ADF and Gaussian98 programs, respectively. The best overall agreement with experimental A values was obtained with the nonrelativistic method and the half-and-half hybrid functionals, such as BHPW91, BHP86, and BHLYP. The isotropic A values (A iso) calculated nonrelativistically with the BHPW91 functional deviated by about 10% from the experimental A iso values. The A iso values calculated with the relativistic effects and pure generalized gradient correction (GGA) functionals, such as BP86, deviated systematically by approximately 40% compared to the experimental A iso values. The difference in performance of the two methods for these complexes is attributed to the improved performance of hybrid functionals for treating core shell spin polarization. The calculation of the anisotropic or dipolar hyperfine interactions, A D , was less sensitive to the choice of functional, and therefore, the relativistic and nonrelativistic calculations of A D exhibited comparable accuracy.
Computational Condensed Matter, Sep 1, 2022
The electronic structures and magnetic properties of 3d transition metal-based full Heusler compo... more The electronic structures and magnetic properties of 3d transition metal-based full Heusler compounds Co 2 VZ (Z = Ga, Ge, As, Se) are investigated using the projector augmented wave (PAW) pseudopotential method. By considering the strong localization of Co 3d-states and V 3d-states at the Fermi level, these Co 2 VZ (Z = Ga, Ge, As, Se) compounds were treated in the framework of the generalized gradient approximation (GGA) +U method, and the results from the conventional GGA method are presented for comparison. The results that were obtained from the density of states with the GGA+U and GGA methods show that the Co 2 VGa compound is a half-metallic ferromagnet. For the Co 2 VGe and Co 2 VAs compounds, the GGA+U method predicts that these two compounds are half-metallic ferromagnetic by shifting the Fermi level to a lower value with respect to the gap in the minority states, when compared to the conventional GGA method. The energy gaps are determined to be 0.283 eV and 0.425 eV, respectively. However, these results show that the density of 2 states of the Co 2 VSe compound has a metallic character, although the 3d states were corrected when using the GGA+U method. We found that the characteristic of halfmetallic ferromagnetism is attributed to the interaction between the V 3d-states other than Co 3d-states. The calculated total magnetic moments are 2.046 µ B , 3.054 µ B and 4.012 µ B respectively for the Co 2 VZ (Z = Ga, Ge, As) compounds with the GGA+U method. The relationship between total spin magnetic moment per formula unit and total number of valence electrons of these Heusler compounds is in agreement with the Slater-Pauling rule.
physica status solidi (b)
A precise and systematic analysis for A2BCl6 [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd... more A precise and systematic analysis for A2BCl6 [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] is performed to investigate structural stability as well as optical and electrical properties using pseudopotential plane wave method. The calculated lattice constants show consistency with the experimental results that ensure their structural stability. From the electronic band structure results, Cs2BCl6 (B = Se, Sn, Te, Ti, Zr) and K2BCl6 (B = Pd, Pt, Sn) are established to be within an energy bandgap that varies between 1.131 and 3.731 eV. The metallic behavior of the materials for Cs2BCl6 (B = Ta, W) and K2BCl6 (B = Ta, W, Mn, Mo, Os, Re, Ru, Ta, Tc) is confirmed showing the presence of conducting characteristics. The dielectric function is large in the near‐ultraviolet region (3.10–4.13 eV). The extinction coefficient of A2BCl6 has the ability to work for implementations like Bragg's reflectors, optical and optoelectronic devices. The optical parameters of A2BCl6 disc...
Physica B-condensed Matter, Sep 1, 2012
We preformed first-principle calculations for the structural, electronic, elastic and magnetic pr... more We preformed first-principle calculations for the structural, electronic, elastic and magnetic properties of Cu 2 GdIn, Ag 2 GdIn and Au 2 GdIn using the full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA þ U, the local spin density approximation (LSDA) and LSDAþ U. The lattice parameters, the bulk modulus and its pressure derivative and the elastic constants were determined. Also, we present the band structures and the densities of states. The electronic structures of the ferromagnetic configuration for Heusler compounds (X 2 GdIn) have a metallic character. The magnetic moments were mostly contributed by the rare-earth Gd 4f ion.
Journal of Physics and Chemistry of Solids
Materials Science in Semiconductor Processing, Oct 1, 2014
We have performed first-principle calculations of the structural, electronic and magnetic propert... more We have performed first-principle calculations of the structural, electronic and magnetic properties of cerium manganese oxide (CeMnO)3, using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA and GGA+U approaches. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The results show a half-metallic ferromagnetic ground state for CeMnO3 in GGA+U treatment, whereas semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic CeMnO3 a candidate material for future spintronic application.
World Academy of Science, Engineering and Technology, International Journal of Materials and Metallurgical Engineering, Jun 23, 2015
Materials Science in Semiconductor Processing, Oct 1, 2015
ABSTRACT A first-principles approach is used to study the structural, electronic and magnetic pro... more ABSTRACT A first-principles approach is used to study the structural, electronic and magnetic properties of Sr1−x(Mn, Cr)xO alloys. The investigation was done using the (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA+U and LSDA+U. At ambient conditions our calculated results of band structures reveal that for Sr1−x(Mn, Cr)xO (for x=0.25 and 0.75) has a half-metallic (HM) band structure profile showing 100% spin polarization at the Fermi level. Therefore, the Sr1−x(Mn, Cr)xO (for x=0.25 and 0.75) is a candidate material for future spintronic/magnetoelectronics applications.
Journal of Superconductivity and Novel Magnetism
Journal of Physics and Chemistry of Solids
Computational Condensed Matter
Journal of superconductivity and novel magnetism, Mar 2, 2024
Ukrainian Journal of Physics
We study the electronic structure, magnetization, and thermoelectric properties of CsPd0.875Cr0.1... more We study the electronic structure, magnetization, and thermoelectric properties of CsPd0.875Cr0.125I3 obtained by doping CsPdI3 with atoms of the 3d transition metal Cr. By applying the generalized-gradient-approximation (GGA) and the GGA + U one, we found that CsPd0.875Cr0.125I3 alloy exhibits a completely metallic characteristic. Changes in the thermoelectric properties of the alloy are determined with the use of the BoltzTrap code. The electronic thermal conductivities (k/т), Seebeck coefficients (S), power factors (PF), and electrical conductivities (q/т) are calculated. The value of the ZT merit factor is near 1 at room temperature, by indicating that CsPd0.875Cr0.125I3 is a good candidate for thermoelectric applications at high and low temperatures.
Journal of Science: Advanced Materials and Devices, Sep 1, 2016
Abstract A first-principles approach is used to study the structural, electronic and magnetic pro... more Abstract A first-principles approach is used to study the structural, electronic and magnetic properties of the Co2TaAl Heusler compound with CuHg2Ti-type structure. The investigation was done using the (FP-LAPW) method where the exchange-correlation potential was calculated with the frame of GGA by Perdew et al. (Phys. Rev. Lett. 77 (1996) 3865). At ambient conditions our calculations predict that Co2TaAl is half-metallic ferromagnet (HMF) with a magnetic moment of 2 μB/fu and HM flip gap of 0.58 eV. In addition, the ferromagnetic phase is found to be energetically more favorable than paramagnetic phase. Therefore, the Co2TaAl Heusler compound is a candidate material for future spintronic applications.
Nucleation and Atmospheric Aerosols, 2015
Structural, electronic and magnetic properties of three semi-Heusler compounds of CoTiSb, NiTiSb ... more Structural, electronic and magnetic properties of three semi-Heusler compounds of CoTiSb, NiTiSb and FeTiSb were calculated by the method (FP-LAPW) which is based on the DFT code WIEN2k. We used the generalized gradient approximation (GGA (06)) for the term of the potential exchange and correlation (XC) to calculate structural properties, electronic properties and magnetic properties. Structural properties obtained as the lattice parameter are in good agreement with the experimental results available for the electronic and magnetic properties was that: CoTiSb is a semiconductor NiTiSb is a metal and FeTiSb is a half-metal ferromagnetic.
Journal of Superconductivity and Novel Magnetism, Jan 30, 2016
With ab initio calculations, we studied the structural, electronic, and magnetic properties of qu... more With ab initio calculations, we studied the structural, electronic, and magnetic properties of quaternary Heusler compounds KCaCX (X = Br and I) adopted stable and metastable phases. We found that the most stable structure is type-3 atomic arrangement configuration where K
Ukrainian Journal of Physics, Dec 20, 2021
CsPd 0.875 Cr 0.125 I 3 : PROMISING CANDIDATE FOR THERMOELECTRIC APPLICATIONS We study the electr... more CsPd 0.875 Cr 0.125 I 3 : PROMISING CANDIDATE FOR THERMOELECTRIC APPLICATIONS We study the electronic structure, magnetization, and thermoelectric properties of CsPd0.875Cr0.125I3 obtained by doping CsPdI3 with atoms of the 3 transition metal Cr. By applying the generalized-gradient-approximation (GGA) and the GGA + U one, we found that CsPd0.875Cr0.125I3 alloy exhibits a completely metallic characteristic. Changes in the thermoelectric properties of the alloy are determined with the use of the BoltzTrap code. The electronic thermal conductivities (/), Seebeck coefficients (S), power factors (PF), and electrical conductivities (/) are calculated. The value of the merit factor is near 1 at room temperature, by indicating that CsPd0.875Cr0.125I3 is a good candidate for thermoelectric applications at high and low temperatures.
Chemical Physics Letters, Sep 1, 2023
Optical Materials, Dec 1, 2022
In this work, Cu 2 ZnSnS 4 (CZTS) thin films were prepared by thermal evaporation from Cu 2 SnS 3... more In this work, Cu 2 ZnSnS 4 (CZTS) thin films were prepared by thermal evaporation from Cu 2 SnS 3 and ZnS initially mixed by a mechanical alloying process. Structural and optical properties of CZTS films have been studied. X-ray diffraction results showed that the semiconductor has the Kesterite structure, and the optical absorption coefficient and band gap energy of the thin films were about 10 4 cm À1 and 1.46 eV, respectively. The structural and optical properties of Kesterite CZTS, studied by using the full potential linearized augmented plane wave method within the density functional theory, showed good agreement with our experimental results. The surface morphological studies revealed the formation of a smooth, compact and uniform CZTS surface.
Energy storage, Aug 19, 2022
Density functional theory calculations of electron paramagnetic resonance (EPR) parameters, such ... more Density functional theory calculations of electron paramagnetic resonance (EPR) parameters, such as electronic g tensors and metal hyperfine interaction (A) tensors, have been completed for a series of VO 2+ complexes. g tensors were calculated with the zeroth-order regular approximation (ZORA) for relativistic effects as incorporated into the Amsterdam Density Functional (ADF) program. The A tensors were calculated by relativistic and nonrelativistic methods as implemented in ADF and Gaussian98 programs, respectively. The best overall agreement with experimental A values was obtained with the nonrelativistic method and the half-and-half hybrid functionals, such as BHPW91, BHP86, and BHLYP. The isotropic A values (A iso) calculated nonrelativistically with the BHPW91 functional deviated by about 10% from the experimental A iso values. The A iso values calculated with the relativistic effects and pure generalized gradient correction (GGA) functionals, such as BP86, deviated systematically by approximately 40% compared to the experimental A iso values. The difference in performance of the two methods for these complexes is attributed to the improved performance of hybrid functionals for treating core shell spin polarization. The calculation of the anisotropic or dipolar hyperfine interactions, A D , was less sensitive to the choice of functional, and therefore, the relativistic and nonrelativistic calculations of A D exhibited comparable accuracy.
Computational Condensed Matter, Sep 1, 2022
The electronic structures and magnetic properties of 3d transition metal-based full Heusler compo... more The electronic structures and magnetic properties of 3d transition metal-based full Heusler compounds Co 2 VZ (Z = Ga, Ge, As, Se) are investigated using the projector augmented wave (PAW) pseudopotential method. By considering the strong localization of Co 3d-states and V 3d-states at the Fermi level, these Co 2 VZ (Z = Ga, Ge, As, Se) compounds were treated in the framework of the generalized gradient approximation (GGA) +U method, and the results from the conventional GGA method are presented for comparison. The results that were obtained from the density of states with the GGA+U and GGA methods show that the Co 2 VGa compound is a half-metallic ferromagnet. For the Co 2 VGe and Co 2 VAs compounds, the GGA+U method predicts that these two compounds are half-metallic ferromagnetic by shifting the Fermi level to a lower value with respect to the gap in the minority states, when compared to the conventional GGA method. The energy gaps are determined to be 0.283 eV and 0.425 eV, respectively. However, these results show that the density of 2 states of the Co 2 VSe compound has a metallic character, although the 3d states were corrected when using the GGA+U method. We found that the characteristic of halfmetallic ferromagnetism is attributed to the interaction between the V 3d-states other than Co 3d-states. The calculated total magnetic moments are 2.046 µ B , 3.054 µ B and 4.012 µ B respectively for the Co 2 VZ (Z = Ga, Ge, As) compounds with the GGA+U method. The relationship between total spin magnetic moment per formula unit and total number of valence electrons of these Heusler compounds is in agreement with the Slater-Pauling rule.
physica status solidi (b)
A precise and systematic analysis for A2BCl6 [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd... more A precise and systematic analysis for A2BCl6 [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] is performed to investigate structural stability as well as optical and electrical properties using pseudopotential plane wave method. The calculated lattice constants show consistency with the experimental results that ensure their structural stability. From the electronic band structure results, Cs2BCl6 (B = Se, Sn, Te, Ti, Zr) and K2BCl6 (B = Pd, Pt, Sn) are established to be within an energy bandgap that varies between 1.131 and 3.731 eV. The metallic behavior of the materials for Cs2BCl6 (B = Ta, W) and K2BCl6 (B = Ta, W, Mn, Mo, Os, Re, Ru, Ta, Tc) is confirmed showing the presence of conducting characteristics. The dielectric function is large in the near‐ultraviolet region (3.10–4.13 eV). The extinction coefficient of A2BCl6 has the ability to work for implementations like Bragg's reflectors, optical and optoelectronic devices. The optical parameters of A2BCl6 disc...
Physica B-condensed Matter, Sep 1, 2012
We preformed first-principle calculations for the structural, electronic, elastic and magnetic pr... more We preformed first-principle calculations for the structural, electronic, elastic and magnetic properties of Cu 2 GdIn, Ag 2 GdIn and Au 2 GdIn using the full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA þ U, the local spin density approximation (LSDA) and LSDAþ U. The lattice parameters, the bulk modulus and its pressure derivative and the elastic constants were determined. Also, we present the band structures and the densities of states. The electronic structures of the ferromagnetic configuration for Heusler compounds (X 2 GdIn) have a metallic character. The magnetic moments were mostly contributed by the rare-earth Gd 4f ion.
Journal of Physics and Chemistry of Solids
Materials Science in Semiconductor Processing, Oct 1, 2014
We have performed first-principle calculations of the structural, electronic and magnetic propert... more We have performed first-principle calculations of the structural, electronic and magnetic properties of cerium manganese oxide (CeMnO)3, using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA and GGA+U approaches. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The results show a half-metallic ferromagnetic ground state for CeMnO3 in GGA+U treatment, whereas semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic CeMnO3 a candidate material for future spintronic application.
World Academy of Science, Engineering and Technology, International Journal of Materials and Metallurgical Engineering, Jun 23, 2015
Materials Science in Semiconductor Processing, Oct 1, 2015
ABSTRACT A first-principles approach is used to study the structural, electronic and magnetic pro... more ABSTRACT A first-principles approach is used to study the structural, electronic and magnetic properties of Sr1−x(Mn, Cr)xO alloys. The investigation was done using the (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA+U and LSDA+U. At ambient conditions our calculated results of band structures reveal that for Sr1−x(Mn, Cr)xO (for x=0.25 and 0.75) has a half-metallic (HM) band structure profile showing 100% spin polarization at the Fermi level. Therefore, the Sr1−x(Mn, Cr)xO (for x=0.25 and 0.75) is a candidate material for future spintronic/magnetoelectronics applications.
Journal of Superconductivity and Novel Magnetism
Journal of Physics and Chemistry of Solids