Study of the structural, electronic, magnetic and magnetocaloric properties of La0.5Ca0.5Mn0.9V0.1O3 sample: first-principles calculation (DFT–MFT)

Mabrouki, A.; Messaoudi, Olfa; Mansouri, Moufida; Elgharbi, Sarra; Bardaoui, A.

doi:10.1039/d1ra07177g

Cited by 10 publications

(4 citation statements)

References 31 publications

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“…In fact, we used ab initio calculations based on the full-potential linearized-augmented plane-wave (FP-LAPW) method as implemented in WIEN2k 30 code based on DFT. 31,32 We used a 2 × 2 × 1 supercell containing 4 Na, 4 Nb and 16 O to model NaNbO 3 sample. For the exchange-correlation potential, we employed a local density approximation (LDA) built from the Perdew–Wang parameterization.…”

Section: Methodsmentioning

confidence: 99%

Photovoltaic properties of new solar cell based on ideal cubic NaNbO₃ thin films: a combined experimental and density functional theory study

Bougoffa,

Mabrouki,

Trabelsi

et al. 2023

RSC Adv.

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Section: Methodsmentioning

confidence: 99%

Photovoltaic properties of new solar cell based on ideal cubic NaNbO₃ thin films: a combined experimental and density functional theory study

Bougoffa,

Mabrouki,

Trabelsi

et al. 2023

RSC Adv.

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“…Figure 7 demonstratesthe variation of the absorption coe cient as a function of the photon energy. On the ground of the result depicted in the Bands Structure, and according to the Tauc relation [35], we traced ininset of Fig. 7 the variation of (αhν) 1/2 versus the incident light energy (hν):…”

Section: Electronic and Optical Propertiesmentioning

confidence: 99%

Correlation between electronic and magnetic properties of LaMnO 3-δ : experimental study and DFT-MBJ calculation

Henchiri,

MABROUKI,

Zhou

et al. 2024

Preprint

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Structural, magnetic, magnetocaloric and thermoelectricproperiesLa0.9†0.1MnO2.9 wereexamined in this original paper. Indeed, the structural study demonstrated that this compound crystallized in the rhombohedric system with R-3c space group. The magnetization in terms of temperature corroborated the PM-FM transition when temperature decreased. The fit of hysteresis cycle at 5 K FM showed a domination of the FM contributions. Subsequently a magnetic entropy change deduced from the isothermal magnetization curves was observed in our samples with a peak centered on their Curie temperature (TC). The total electronic density states (TDOS) prove the coexistence of metallic behavior for spin up states and semiconductor characteristic with a Eg = 1.3 eV for spin down states. Thermoelectric properties analysis revealed promising behavior, with ZT reaching 1.1 at 420 K

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“…All DFT calculations were carried out within the wien2k Simulation Package . The investigation of the Columbian interactions between 3d electrons of Fe ions was conducted using the DFT + U approach . For Fe ions, a U value of 5.3 eV was used.…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

Synthesis and Investigation of Optical, Magnetic, and Thermoelectric Properties of Li_0.5Zr_0.5Mg_0.5Fe_1.5O₄Spinel and First-Principles Characterization as an Electrode Material for Li-Ion Batteries

Mabrouki

Messaoudi

Alfhaid

2023

Crystal Growth & Design

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In this work, experimental characterizations and density functional theory (DFT) calculations were employed to investigate the influence of cations distribution on optical, magnetic, thermoelectric, and electrochemical properties of Li 0.5 Zr 0.5 Mg 0.5 Fe 1.5 O 4 spinel. The crystal structure was successfully refined in the Fd3̅ m space group. It was discovered that a migration between cations occupied the different spinel sites, induced by annealing temperature. The transmission electron microscopy images revealed the formation of the compound of about 34 and 134 nm after annealing at 500 and 900 K, respectively. The DFT calculation and visible−UV measurement proved that the semiconducting behavior of the studied compounds was associated with an increase in the band gap by increasing the annealing temperature. FC/ZFC measurements showed an increase in the Curie temperature from 561 to 598 K after increasing the annealing temperature. Again, we found the presence of a superparamagnetic behavior for the nanometric compound. The thermoelectric properties proved a high merit factor ZT, reaching 0.85. In addition, the efficiency of Li 0.5 Zr 0.5 Mg 0.5 Fe 1.5 O 4 as a cathode for lithium batteries was examined by investigating the discharge process of Li 0.5 Zr 0.5 Mg 0.5 Fe 1.5 O 4 at the early stages of lithiation.

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Study of the structural, electronic, magnetic and magnetocaloric properties of La_0.5Ca_0.5Mn_0.9V_0.1O₃ sample: first-principles calculation (DFT–MFT)

Abstract: This paper presents a correlation between experimental and theoretical approaches to study the structural, electronic, magnetic, and magnetocaloric properties of La0.5Ca0.5Mn0.9V0.1O3.

Cited by 10 publications

References 31 publications

Photovoltaic properties of new solar cell based on ideal cubic NaNbO₃ thin films: a combined experimental and density functional theory study

Photovoltaic properties of new solar cell based on ideal cubic NaNbO₃ thin films: a combined experimental and density functional theory study

Correlation between electronic and magnetic properties of LaMnO 3-δ : experimental study and DFT-MBJ calculation

Synthesis and Investigation of Optical, Magnetic, and Thermoelectric Properties of Li_0.5Zr_0.5Mg_0.5Fe_1.5O₄Spinel and First-Principles Characterization as an Electrode Material for Li-Ion Batteries

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Study of the structural, electronic, magnetic and magnetocaloric properties of La0.5Ca0.5Mn0.9V0.1O3 sample: first-principles calculation (DFT–MFT)

Abstract: This paper presents a correlation between experimental and theoretical approaches to study the structural, electronic, magnetic, and magnetocaloric properties of La0.5Ca0.5Mn0.9V0.1O3.

Cited by 10 publications

References 31 publications

Photovoltaic properties of new solar cell based on ideal cubic NaNbO3 thin films: a combined experimental and density functional theory study

Photovoltaic properties of new solar cell based on ideal cubic NaNbO3 thin films: a combined experimental and density functional theory study

Correlation between electronic and magnetic properties of LaMnO 3-δ : experimental study and DFT-MBJ calculation

Synthesis and Investigation of Optical, Magnetic, and Thermoelectric Properties of Li0.5Zr0.5Mg0.5Fe1.5O4Spinel and First-Principles Characterization as an Electrode Material for Li-Ion Batteries

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Study of the structural, electronic, magnetic and magnetocaloric properties of La_0.5Ca_0.5Mn_0.9V_0.1O₃ sample: first-principles calculation (DFT–MFT)

Photovoltaic properties of new solar cell based on ideal cubic NaNbO₃ thin films: a combined experimental and density functional theory study

Photovoltaic properties of new solar cell based on ideal cubic NaNbO₃ thin films: a combined experimental and density functional theory study

Synthesis and Investigation of Optical, Magnetic, and Thermoelectric Properties of Li_0.5Zr_0.5Mg_0.5Fe_1.5O₄Spinel and First-Principles Characterization as an Electrode Material for Li-Ion Batteries