Role of spontaneous strains on the biphasic nature of partial B-site disorder double perovskite La₂NiMnO₆

Double perovskite La₂NiMnO₆ is an attractive spintronic material with magnetocapacitance and magnetoresistance effects. These outstanding properties are associated with the biphasic characteristic and anti-site defects. To study the biphasic nature of La₂NiMnO₆, the spontaneous shear strains, crystal structures, microstructures, element distribution, and magnetic properties were investigated. The first principles density functional theory calculations within the Perdew-Burke-Ernzerhof functional were first used to calculate the static formation enthalpies and crystal structures of La₂NiMnO₆ at different hydrostatic pressures. The coexistence is most likely related to static formation enthalpies and/or spontaneous strains and partly due to the inhomogeneous characteristics of the sample.