Excited states in yttrium orthovanadate YVO4 measured by soft X-ray absorption spectroscopy

Herrera, G.; Jiménez-Mier, J.; Wilks, Regan G.; Moewes, A.; Yang, Wanli; Denlinger, Jonathan D.

doi:10.1007/s10853-013-7445-z

Cited by 7 publications

(1 citation statement)

References 48 publications

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“…However, these calculations are very demanding in terms of computing time, and this makes the comparison with experimental data a cumbersome procedure. In the second approach, a more straightforward formalism is implemented, − where a small cluster is considered but the orbitals are not optimized for the excited states. Instead, a model Hamiltonian with fixed empirical parameters, and modeled as a sparse matrix, acts on the second-quantisation vectorial space spanned by the cluster states.…”

Section: Introductionmentioning

confidence: 99%

An Original Empirical Method for Simulating V L_2,3 Edges: The Example of KVPO₄F and KVOPO₄ Cathode Materials

et al. 2022

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Reversible chemical reactions are the most common mechanism storing electrochemical energy in M-ion batteries (M = Li, Na, K....). At the positive electrode, these transformations consist in the solid-state oxidation or reduction of transition metal ions going along with the reversible (de)intercalation of an alkali cation from the crystal structure. X-ray spectroscopies are among the most suitable tools to unveil and monitor these reactions. The interpretation of experimental spectra, however, is not trivial. This is particularly true in V-based positive electrodes since the variety of oxidation states of vanadium as well as its coordination and bonding geometries may lead to complex spectroscopic features that call for ab initio modeling to understand the spectra. Here we show not only that V L 2,3 -edge X-ray Raman spectra can effectively be modeled by a full ab initio approach but also that the empirically obtained Hamiltonian parameters can reproduce shape and intensity of the experimental spectra from a given coordination geometry. In a broader context, our study shows that inexpensive empirical calculations provide highly reliable information and help solve the electronic structure of transition metal oxides compounds, which governs the electrochemical behavior in M-ion batteries. The promising results shown here underline the efficiency of this strategy for X-ray spectroscopy data analysis, which can be generalized and extended to the wider family of vanadium phosphate-based polyanionic compounds. Such an approach can in principle be extended to any transition metal-based material.

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Section: Introductionmentioning

confidence: 99%

An Original Empirical Method for Simulating V L_2,3 Edges: The Example of KVPO₄F and KVOPO₄ Cathode Materials

et al. 2022

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White Light-Emitting Novel Nanophosphors for LED Applications

Nair

Pawade

Dhoble

2018

Nanomaterials for Green Energy

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Combustion synthesized YVO4:Eu3+ phosphors: Effect of fuels on nanostructure and luminescence properties

Shokouhimehr

Rafiaei

2017

Ceramics International

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Excited states in yttrium orthovanadate YVO4 measured by soft X-ray absorption spectroscopy

Cited by 7 publications

References 48 publications

An Original Empirical Method for Simulating V L_2,3 Edges: The Example of KVPO₄F and KVOPO₄ Cathode Materials

An Original Empirical Method for Simulating V L_2,3 Edges: The Example of KVPO₄F and KVOPO₄ Cathode Materials

White Light-Emitting Novel Nanophosphors for LED Applications

Combustion synthesized YVO4:Eu3+ phosphors: Effect of fuels on nanostructure and luminescence properties

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Excited states in yttrium orthovanadate YVO4 measured by soft X-ray absorption spectroscopy

Cited by 7 publications

References 48 publications

An Original Empirical Method for Simulating V L2,3 Edges: The Example of KVPO4F and KVOPO4 Cathode Materials

An Original Empirical Method for Simulating V L2,3 Edges: The Example of KVPO4F and KVOPO4 Cathode Materials

White Light-Emitting Novel Nanophosphors for LED Applications

Combustion synthesized YVO4:Eu3+ phosphors: Effect of fuels on nanostructure and luminescence properties

Contact Info

Product

Resources

About

An Original Empirical Method for Simulating V L_2,3 Edges: The Example of KVPO₄F and KVOPO₄ Cathode Materials

An Original Empirical Method for Simulating V L_2,3 Edges: The Example of KVPO₄F and KVOPO₄ Cathode Materials