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

Abstract

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.