### Problem calculating SLA doped with Eu

Posted:

**Mon Oct 31, 2022 6:40 am**Hello Everyone,

I am trying to replicate a paper: First-principles study of the luminescence of Eu2+-doped phosphors by Jia et al.

The transition energies of SLA:Eu2+ were calculated.

The procedure is as follows:

1. structurally relax the matrix

2. create a supercell and determine the stable structure and the total energies of the ground and excited states

3. perform a single point calculation of the ground and excited states using the stable structure to determine the total energies

4. calculate the transition energies from the difference in total energies.

As a result, the transition energy shown in the paper is about 2 eV, whereas my calculation is much larger, about 8 eV. The plotted band diagram also differs significantly from the paper.

How can I interpret the cause of this?

Best regards.

I am trying to replicate a paper: First-principles study of the luminescence of Eu2+-doped phosphors by Jia et al.

The transition energies of SLA:Eu2+ were calculated.

The procedure is as follows:

1. structurally relax the matrix

2. create a supercell and determine the stable structure and the total energies of the ground and excited states

3. perform a single point calculation of the ground and excited states using the stable structure to determine the total energies

4. calculate the transition energies from the difference in total energies.

As a result, the transition energy shown in the paper is about 2 eV, whereas my calculation is much larger, about 8 eV. The plotted band diagram also differs significantly from the paper.

How can I interpret the cause of this?

Best regards.