Effect of europium concentration on its distribution in the host sites of lithium tantalite

•Europium ion incorporation was investigated using atomistic simulations.•The effect of its concentration in the relative population of Eu3+ ions for each host site.•It was found that Eu ions are the most energetically favorable for incorporation at both Li and Ta sites.

Europium ion incorporation, and the effect of its concentration in the relative population of Eu3+ ions for each host site, was investigated using atomistic simulations based on the Mott-Littleton and Mean Field approaches. We predicted the most favorable sites occupied by the europium ion and the related charge-compensation mechanisms involved in these substitutions. It was found that Eu ions are the most energetically favorable for incorporation at both Li and Ta sites. A series of the occupation fraction, which was set as the relative population of Eu ions for each site, for different Eu concentrations in LiTaO3, also was considered. Several schemes for the distribution of the Eu dopant were also calculated and compared with experimental results.