First-principles ΔSCF and Huang-Rhys calculations validate the Eu-N₉ coordination model in β-SiAlON:Eu²⁺ at low z and explain the red-shift of emission via zero-phonon line trends, modest Huang-Rhys increases, and configurational diversity.
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New non-adiabatic expressions for the partial-FM-occ term yield the most accurate ab initio total energies for carbon polymorphs by incorporating complete EPI physics.
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Micro-environment of the Eu interstitial in $\beta$-SiAlON:Eu$^{2+}$ green phosphor
First-principles ΔSCF and Huang-Rhys calculations validate the Eu-N₉ coordination model in β-SiAlON:Eu²⁺ at low z and explain the red-shift of emission via zero-phonon line trends, modest Huang-Rhys increases, and configurational diversity.
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Accurate computation of the electron-phonon interaction contribution to the total energy
New non-adiabatic expressions for the partial-FM-occ term yield the most accurate ab initio total energies for carbon polymorphs by incorporating complete EPI physics.