Effects of on-site Coulomb interaction (U) on the structural and electronic properties of half-metallic ferromagnetic orthorhombic Pr0.75Na0.25MnO3manganite: a LDA  +  Ucalculation and experimental study

Rozilah, R.; Yaakob, Muhamad Kamil; Mohamed, Zakiah; Yahya, A. K.

doi:10.1088/2053-1591/aa7437

Cited by 10 publications

(11 citation statements)

References 39 publications

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“…Crystals 2020, 10, x FOR PEER REVIEW 3 of 11 hkl planes and match the previously reported data of Pr0.67Ba0.33MnO3 [16]. The Rietveld analysis of the diffraction patterns ( Figure 2) shows that the samples were comprised of a single phase with an orthorhombic Pnma space group.…”

Section: Structural Analysissupporting

confidence: 84%

“…The samples were thoroughly mixed with KBr before the FTIR characterization. Temperature-dependent AC magnetic susceptibility measurements were performed using a CryoBIND-T system, along with an SR830 lock-in amplifier and an oscillator at 240 Hz, within a temperature range of 30-300 K. 3 3 2hkl planes and match the previously reported data of Pr 0.67 Ba 0.33 MnO 3 [16]. The Rietveld analysis of the diffraction patterns ( Figure 2) shows that the samples were comprised of a single phase with an orthorhombic Pnma space group.…”

Section: Methodsmentioning

confidence: 62%

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Influence of Ruthenium Doping on the Crystal Structure and Magnetic Properties of Pr0.67Ba0.33Mn1–xRuxO3 Manganites

et al. 2020

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This study reports the structural, morphological, and magnetic properties of ruthenium doping at the manganese site in Pr0.67Ba0.33MnO3 manganites. Rietveld refinement X-ray powder diffraction (XRD) data show that Pr0.67Ba0.33MnO3 and Pr0.67Ba0.33Mn0.9Ru0.1O3 crystallize in an orthorhombic perovskite structure with the Pnma space group. Doping with Ru yields an increment in the lattice parameter and unit cell volume. In addition, small changes in the Mn–O–Mn bond angle and bond distance are observed. Field emission scanning electron microscopy (FESEM) is used to examine the surface morphology of the samples. Fourier transform infrared spectroscopy (FTIR) reveals that the Mn–O and metal–oxygen bonds appear at the 600 and 900 cm−1 bands, respectively. The AC magnetic susceptibility measurement studies confirm that a paramagnetic (PM) to ferromagnetic (FM) transition exists at 130 and 153 K for the Pr0.67Ba0.33MnO3 and Pr0.67Ba0.33Mn0.9Ru0.1O3 samples, respectively.

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Section: Structural Analysissupporting

confidence: 84%

Section: Methodsmentioning

confidence: 62%

Influence of Ruthenium Doping on the Crystal Structure and Magnetic Properties of Pr0.67Ba0.33Mn1–xRuxO3 Manganites

et al. 2020

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“…Such difference between Mulliken effective and formal ionic charges is an indication of the existence of mixed ionic and covalent bonding in GFCO [40]. It should be noted that small Mulliken effective charge of an atom is associated with its high level of covalency and vice versa [26,39]. Therefore it can be inferred that GFCO double perovskite includes chemi-cal bonding with prominent covalency.…”

Section: Mulliken Population Analysismentioning

confidence: 98%

“…The theoretical calculations were carried out using both generalized gradient approximation (GGA) and GGA+U methods within the plane wave pseudopotential (PWPP) framework as implemented in the Cambridge Serial Total Energy Package (CASTEP) [25,26]. The crystallographic structural parameters obtained from the Rietveld refined powder XRD spectrum of GFCO [13] were employed for DFT calculation.…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

“…Further, the GGA+U calculation was performed with different values of U eff to investigate the effect of Hubbard U eff parameter on the structural, electronic and optical properties of the GFCO ground state [22]. To be specific, U eff was varied from 1 to 6 eV for Fe-3d and Cr-3d orbitals whereas for Gd-4f orbital, U eff was kept fixed at 6 eV in accordance with previous investigations [26,29].…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

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First-principles calculation of the electronic and optical properties of Gd2FeCrO6 double perovskite: Effect of Hubbard U parameter

Das

Bhuyan

Basith

2021

Journal of Materials Research and Technology

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We have synthesized Gd2FeCrO6 (GFCO) double perovskite which crystallized in monoclinic structure with P21/n space group. The UV-visible and photoluminescence spectroscopic analyses confirmed its direct band gap semiconducting nature. Here, by employing experimentally obtained structural parameters in first-principles calculation, we have reported the spin-polarized electronic band structure, charge carrier effective masses, density of states, electronic charge density distribution and optical absorption property of this newly synthesized GFCO double perovskite. Moreover, the effects of on-site d-d Coulomb interaction energy (U eff ) on the electronic and optical properties were investigated by applying a range of Hubbard U eff parameter from 0 to 6 eV to the Fe-3d and Cr-3d orbitals within the generalized gradient approximation (GGA) and GGA+U methods. Notably, when we applied U eff in the range of 1 to 5 eV, both the up-spin and down-spin band structures were observed to be direct. The charge carrier effective masses were also found to enhance gradually from U eff = 1 eV to 5 eV, however, these values were anomalous for U eff = 0 and 6 eV. These results suggest that U eff should be limited within the range of 1 to 5 eV to calculate the structural, electronic and optical properties of GFCO double perovskite. Finally we observed that considering U eff = 3 eV, the theoretically calculated optical band gap ∼1.99 eV matched well with the experimentally obtained value ∼2.0 eV. The outcomes of our finding imply that the U eff value of 3 eV most accurately localized the Fe-3d and Cr-3d orbitals of GFCO keeping the effect of self-interaction error from the other orbitals almost negligible. Therefore, we may recommend U eff = 3 eV for first-principles calculation of the electronic and optical properties of GFCO double perovskite that might have potential in photocatalytic and related solar energy applications.

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A-site deficient perovskite lithium praseodymium titanate as a high-rate anode for lithium-ion batteries

Liu,

Xiao,

Cao

et al. 2024

Chemical Engineering Journal

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Effects of on-site Coulomb interaction (U) on the structural and electronic properties of half-metallic ferromagnetic orthorhombic Pr_0.75Na_0.25MnO₃manganite: a LDA + Ucalculation and experimental study

Cited by 10 publications

References 39 publications

Influence of Ruthenium Doping on the Crystal Structure and Magnetic Properties of Pr0.67Ba0.33Mn1–xRuxO3 Manganites

Influence of Ruthenium Doping on the Crystal Structure and Magnetic Properties of Pr0.67Ba0.33Mn1–xRuxO3 Manganites

First-principles calculation of the electronic and optical properties of Gd2FeCrO6 double perovskite: Effect of Hubbard U parameter

A-site deficient perovskite lithium praseodymium titanate as a high-rate anode for lithium-ion batteries

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