Ab Initio Study of BaF2 Crystals Doped with La3+ and Lu3+ Ions at Low Pressure (up to 5 GPa)

We presented the results of ab initio calculations of inorganic scintillators BaF 2 :La 3+ and BaF 2 :Lu 3+ under pressure up to 5 GPa. The calculations were carried out in the framework of the density functional theory using Vienna Ab-Initio Simulation Package code. We evaluated the band gap and core valence band of BaF 2 crystals activated by La 3+ and Lu 3+ ions, and we considered the possibility of using the materials as scintillators.