HKHLR - HPC Hessen

Anton Volodin_High-Fidelity Calculations of Charge Transition Levels and Formation Energies of Point Defects in Strontium and Barium Titanate_Figure1

Anton Volodin_High-Fidelity Calculations of Charge Transition Levels and Formation Energies of Point Defects in Strontium and Barium Titanate_Figure1

Anton Volodin_High-Fidelity Calculations of Charge Transition Levels and Formation Energies of Point Defects in Strontium and Barium Titanate_Figure1
Caption

Figure 1: Formation energies of defects in different charge states computed using cubic, rattled and rhombohedral phases of BaTiO3 as reference. Left: formation energies of Fe substituting Ti defect, iron has oxidation states 4+, 3+, 2+. Right: formation energies of oxygen vacancy with charge states 2+, 1+, 0.

Participating Universities