Fig. 3: Frequency of occurrence of La2TiFeO6 perovskite structures captured by AIRSS within 400 meV of the ground state. | npj Computational Materials

Fig. 3: Frequency of occurrence of La2TiFeO6 perovskite structures captured by AIRSS within 400 meV of the ground state.

From: Study of disorder in pulsed laser deposited double perovskite oxides by first-principle structure prediction

Fig. 3

The rock-salt with symmetry P21/C was found to occur less often than the columnar and layered phases. Above 100 meV other rock-salt phases with reduced symmetry and different octahedral rotations were found. The competition of these phases and the higher entropy associated with the more frequently occurring phases align with the experimentally observed disorder. In the reported structures, the atoms are labeled with different colors: green for La, red for O, blue for Ti, and brown for Fe.

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