DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

Elhag, Ahmed

doi:10.1016/j.rinp.2018.03.055

Cited by 51 publications

(6 citation statements)

References 21 publications

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“…For our calculations, we have used U = 4.5 eV and J H = 1 eV for Cr atom. Similar values have been used in the study of other Cr based compounds [60][61][62]. Different spin polarizations were considered in the calculations (see results and discussion section).…”

Section: Experimental and Calculationsmentioning

confidence: 99%

High-pressure characterization of multifunctional CrVO₄

Botella

López-Moreno

Errandonea

et al. 2020

J. Phys.: Condens. Matter

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The structural stability and physical properties of CrVO4 under compression were studied by x-ray diffraction, Raman spectroscopy, optical absorption, resistivity measurements, and ab initio calculations up to 10 GPa. High-pressure x-ray diffraction and Raman measurements show that CrVO4 undergoes a phase transition from the ambient pressure orthorhombic CrVO4-type structure (Cmcm space group, phase III) to the high-pressure monoclinic CrVO4-V phase, which is proposed to be isomorphic to the wolframite structure. Such a phase transition (CrVO4-type → wolframite), driven by pressure, also was previously observed in indium vanadate. The crystal structure of both phases and the pressure dependence in unit-cell parameters, Raman-active modes, resistivity, and electronic band gap, are reported. Vanadium atoms are sixth-fold coordinated in the wolframite phase, which is related to the collapse in the volume at the phase transition. Besides, we also observed drastic changes in the phonon spectrum, a drop of the band-gap, and a sharp decrease of resistivity. All the observed phenomena are explained with the help of first-principles calculations.

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Section: Experimental and Calculationsmentioning

confidence: 99%

High-pressure characterization of multifunctional CrVO₄

Botella

López-Moreno

Errandonea

et al. 2020

J. Phys.: Condens. Matter

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“…In this case, the VB is mostly flat and highly degenerate, with the states above the Fermi level consisting of Fe–d and Cl–p contributions and the VB made up of Cl–p states, similar to previously reported double perovskite oxides. [ 27 ]…”

Section: Resultsmentioning

confidence: 99%

“…In this case, the VB is mostly flat and highly degenerate, with the states above the Fermi level consisting of Fe-d and Cl-p contributions and the VB made up of Cl-p states, similar to previously reported double perovskite oxides. [27] Klarbring and co-workers recently demonstrated that the preferred magnetic state over 3 K for Cs 2 NaFeCl 6 is paramagnetic, which results in disordered spin directions at different sites. [28] To account for this, they employed disordered local moments (DLM) modeling to retrieve the effective band structure for the paramagnetic case, resulting in semiconducting character, as seen in the the spin down band structure presented in Figure 4b, which agrees well with our optical measurements.…”

Section: Resultsmentioning

confidence: 99%

Low Temperature Optical Properties of Novel Lead‐Free Cs₂NaFeCl₆ Perovskite Single Crystals

Armer

Dörflinger

Weis

et al. 2023

Advanced Photonics Research

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Lead‐free double perovskites have attracted much attention as possible alternatives to lead halide based perovskites in photovoltaic applications. However, to date only few double perovskites have been successfully employed in optoelectronic device prototypes. Therefore, the search for stable and lead‐free materials is ongoing. Here, we present the successful growth of high‐quality Cs2NaFeCl6 single crystals and their temperature‐dependent structural and optical properties. By combining electron paramagnetic resonance (EPR), crystal structure analysis and density functional theory (DFT) we could determine a cubic crystal structure with a spin of 5/2 for this material, showing strongly spin polarized character. Furthermore, combining photoluminescence (PL) and optical absorption measurements we find a bandgap of approximately 2.1 eV at room temperature as well as the presence of excitonic states. Using Elliot's formula, we are able to extract the temperature‐dependent behavior of the bandgap as well as an estimated exciton binding energy of only 20 meV at 80 K.

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“…The primary features are improved utilizing ℓ = 10, angular momentum, G max = 16, Gaussian parameter, and muffin radius and wave vector product in the reciprocal lattice, K max × R MT = 10. 18 The k-mesh is chosen in the order of 12 × 12 × 12 via 2000 k-points on that energy released from the system turns out to be continuous. It is convergence threshold limit conditions for the precision of computed outcomes.…”

Section: Methodsmentioning

confidence: 99%

Theoretical Investigations of Lead-Free Halide Perovskites Na₂AgInY₆ (Y = Cl, Br, I) for Transport and Optoelectronic Devices

Mustafa,

Basheer,

Noor

et al. 2023

ECS J. Solid State Sci. Technol.

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Lead-free double perovskites are stable, nontoxic, have high conversion efficiency, better oxidation resistance, and high-temperature stability that make them promising for optoelectronic and thermoelectric material. In the present report, we have examined structural, electronic, optical, and transport characteristics of Na2AgInY6 (Y= Cl, Br, I) utilizing DFT-based Wien2k code. Thermodynamic stability is verified by calculating enthalpy of formation. The bandgap computations are measured by TBmBJ that shows investigated compositions have indirect bandgaps. The values of bandgap are decreased from 3.1 to 1.2 eV as halide ion replaced from Cl - I. This substitution-dependent tuning of band edge across the visible-infrared boundary makes them favorable for solar cell applications. The optical response is evaluated by measuring the refractive index, dielectric constant, absorption coefficient, and reflectivity. The thermoelectric efficiency of Na2AgInY6 (Y= Cl, Br, I) is calculated by figure of merit and power factor. The findings of this study unveil the potential of these novel compositions for next-generation energy harvesting devices including solar cells and thermoelectric devices

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DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

Cited by 51 publications

References 21 publications

High-pressure characterization of multifunctional CrVO₄

High-pressure characterization of multifunctional CrVO₄

Low Temperature Optical Properties of Novel Lead‐Free Cs₂NaFeCl₆ Perovskite Single Crystals

Theoretical Investigations of Lead-Free Halide Perovskites Na₂AgInY₆ (Y = Cl, Br, I) for Transport and Optoelectronic Devices

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DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

Cited by 51 publications

References 21 publications

High-pressure characterization of multifunctional CrVO4

High-pressure characterization of multifunctional CrVO4

Low Temperature Optical Properties of Novel Lead‐Free Cs2NaFeCl6 Perovskite Single Crystals

Theoretical Investigations of Lead-Free Halide Perovskites Na2AgInY6 (Y = Cl, Br, I) for Transport and Optoelectronic Devices

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DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

High-pressure characterization of multifunctional CrVO₄

High-pressure characterization of multifunctional CrVO₄

Low Temperature Optical Properties of Novel Lead‐Free Cs₂NaFeCl₆ Perovskite Single Crystals

Theoretical Investigations of Lead-Free Halide Perovskites Na₂AgInY₆ (Y = Cl, Br, I) for Transport and Optoelectronic Devices