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Bhat, Ajay; S, Avinash Raja; John, Christina Eunice; K, Kaladharshini; Menon, Karthika; Saraswathi, S.; Madheswari, K; Y.V., Lokeswari

doi:10.2139/ssrn.3852893

Cited by 5 publications

(7 citation statements)

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confidence: 53%

“…The magnetic and structural stability of Fe 2 P and of various alloys have been already studied with different computational approaches [12,[26][27][28]. We reproduced previously reported results on the FM phase [16,17,28,29] with both plane wave and full-potential approaches using the Quantum ESPRESSO suite of codes, the WIEN2k package and the Elk code respectively [30][31][32][33][34]. The plane wave and pseudopotential method is essential to reduce the computational effort required for muon site assignment and hyperfine field characterization, while full potential approaches provide su- perior accuracy for the evaluation of the hyperfine fields at P nuclei.…”

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confidence: 99%

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Ab initio modeling and experimental investigation of Fe$_2$P by DFT and spin spectroscopies

Bonfà,

Isah,

Frandsen

et al. 2020

Preprint

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supporting

confidence: 53%

mentioning

confidence: 99%

Ab initio modeling and experimental investigation of Fe$_2$P by DFT and spin spectroscopies

Bonfà,

Isah,

Frandsen

et al. 2020

Preprint

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“…The presence of a peak at ~1120 cm −1 was attributed to the C–F stretching vibrations of the CF 3 group. [ 28,29 ] In the vibration spectra for Tb2, Tb3, Sm2, and Sm3 the additional peak at ~ 1100 cm −1 demonstrated the existence of a C–Br bond. In the spectra of complexes Tb3, Tb4, Sm3, and Sm4, the vibration peaks in the range 685–725 cm −1 corresponded to the C–S–C unit.…”

Section: Resultsmentioning

confidence: 99%

Mononuclear luminous β‐diketonate Ln(III) complexes with heteroaromatic auxiliary ligands: synthesis and luminescence characteristics

et al. 2022

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A series of lanthanide (samarium and terbium) β‐diketonates with heteroaromatic auxiliary ligands was synthesized. The prepared complexes were characterized through electrochemical, thermal, and spectroscopic analyses. Infrared analysis revealed the binding of the respective metal ion to oxygen and nitrogen atoms of diketone and ancillary ligands. Thermogravimetry/differential thermogravimetry profiles provided thermal information and specified the high thermal stability of the prepared complexes. The complexes exhibited the sharp and structured Ln‐based emission in the visible region upon irradiation in the ultraviolet range. Photophysical analysis demonstrated the green and orange‐red emission due to the respective characteristic transitions of Tb3+ and Sm3+ ions. Photophysical properties affirmed the luminous behaviour of the synthesized complexes. These luminous lanthanide complexes could be used as emitting materials in the design of organic light‐emitting diodes.

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“…[ 23 ] the E g value of the ligand (3.41 eV) was less compared with the complexes C1–C4 (3.32–3.44 eV), which may be due to the perturbation in energy levels between conduction band and valence band on complex formation. [ 24 ] The E g (band‐gap) value of the complexes was set up within the range of wide band semiconductors (WBGs), showing that these complexes were appropriate use in different areas such as laser technology, light‐emitting diodes, and signal processing. The Tauc plot of ligand (PFA) and complex C2 are shown in Figure 4 and their diffused reflectance spectra are shown in the insets.…”

Section: Resultsmentioning

confidence: 99%

Investigations into spectroscopic and optoelectronic behaviour of furoic acid‐based Eu(III) complexes for advanced photonic applications

et al. 2022

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To illuminate the zone of organic light-emitting diodes, a novel series of four red luminescent europium complexes, one binary (C1) and three ternary (C2-C4), of 5-phenyl 2-furoic acid was synthesized with 2,2 0 -bipyridyl (bipy), bathophenanthroline (batho) and 1,10-phenanthroline (phen) as ancillary ligands and characterized by adopting various analytical techniques. All the findings of energydispersive X-ray spectroscopy, elemental (CHN) analysis, Fourier transform infrared, nuclear magnetic resonance, and ultraviolet-visible spectroscopy confirmed the coordination of ligand binding sites with the europium ion. To evaluate the thermal stability, thermogravimetric/difference thermogravimetric measurements were taken that revealed that the synthesized complexes were stable up to 245 C. Diffused reflectance studies indicated that these complexes had potential for their use in wide band-gap semiconductors, as all the four complexes showed metal-centred luminescence as a characteristic red emission peak that was observed at 613 nm under the excitation wavelength of 330 nm. The internal quantum efficiencies and luminescence lifetime of complexes were predicted using Judd-Ofelt and photophysical data. The monoexponential luminescence decay and Judd-Ofelt analysis suggested the presence of a single and asymmetric chemical environment in the coordination sphere of the europium metal. Commission International de l'Eclairage colour coordinates, correlated colour temperature values, and colour purity of the complexes validated their red emission in the visible region.

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Cited by 5 publications

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Ab initio modeling and experimental investigation of Fe$_2$P by DFT and spin spectroscopies

Ab initio modeling and experimental investigation of Fe$_2$P by DFT and spin spectroscopies

Mononuclear luminous β‐diketonate Ln(III) complexes with heteroaromatic auxiliary ligands: synthesis and luminescence characteristics

Investigations into spectroscopic and optoelectronic behaviour of furoic acid‐based Eu(III) complexes for advanced photonic applications

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