Influence of impurity configuration on electronic and optical properties of Ce-doped YVO4: Semi-local &amp; hybrid functionals

Multiconfigurational theory, in combination with the embedded cluster approach, is a precise and ab initio approach to describe the electronic structure of solids. In this work, the spectrum of a Ce(III) dopant in YVO4 has been studied by complete active space perturbation theory of the second order (CASPT2), with the host material represented as a set of ab initio model potentials and point-charges. We assess the sensitivity of the spectrum to the size of both the embedded cluster size as well as the size of the electronic basis set. A comparison of our best computational model with experimental results shows that the embedding approach is robust and can accurately model the spectrum of low-concentration dopants in complex host materials.

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Influence of impurity configuration on electronic and optical properties of Ce-doped YVO4: Semi-local & hybrid functionals

Cited by 2 publications

References 39 publications

Theoretical investigations of optoelectronic properties, photocatalytic performance as a water splitting photocatalyst and band gap engineering with transition metals (TM = Fe and Co) of K₃VO₄, Na₃VO₄ and Zn₃V₂O₈: a first-principles study

Theoretical investigations of optoelectronic properties, photocatalytic performance as a water splitting photocatalyst and band gap engineering with transition metals (TM = Fe and Co) of K₃VO₄, Na₃VO₄ and Zn₃V₂O₈: a first-principles study

An embedded cluster CASPT2 study of the Ce:YVO4 spectrum

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Influence of impurity configuration on electronic and optical properties of Ce-doped YVO4: Semi-local & hybrid functionals

Cited by 2 publications

References 39 publications

Theoretical investigations of optoelectronic properties, photocatalytic performance as a water splitting photocatalyst and band gap engineering with transition metals (TM = Fe and Co) of K3VO4, Na3VO4 and Zn3V2O8: a first-principles study

Theoretical investigations of optoelectronic properties, photocatalytic performance as a water splitting photocatalyst and band gap engineering with transition metals (TM = Fe and Co) of K3VO4, Na3VO4 and Zn3V2O8: a first-principles study

An embedded cluster CASPT2 study of the Ce:YVO4 spectrum

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Product

Resources

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Theoretical investigations of optoelectronic properties, photocatalytic performance as a water splitting photocatalyst and band gap engineering with transition metals (TM = Fe and Co) of K₃VO₄, Na₃VO₄ and Zn₃V₂O₈: a first-principles study

Theoretical investigations of optoelectronic properties, photocatalytic performance as a water splitting photocatalyst and band gap engineering with transition metals (TM = Fe and Co) of K₃VO₄, Na₃VO₄ and Zn₃V₂O₈: a first-principles study