Size Control of Charge-Orbital Order in Half-Doped Manganite La0.5Ca0.5MnO3

作者：Das Hena; Sangiovanni G; Valli A; Held K; Saha Dasgupta T^*

来源：Physical Review Letters, 2011, 107(19): 197202.

DOI：10.1103/PhysRevLett.107.197202

Motivated by recent experimental results, we study the effect of size reduction on half-doped manganite, La0.5Ca0.5MnO3, using the combination of density-functional theory (DFT) and dynamical mean-field theory (DMFT). We find that upon size reduction the charge-ordered antiferromagnetic phase, observed in bulk, is destabilized, giving rise to the stability of a ferromagnetic metallic state. Our theoretical results, carried out on a defect-free nanocluster in isolation, establish the structural changes that follow upon size reduction to be responsible for this. Our study further points out the effect of size reduction to be distinctively different from application of hydrostatic pressure. Interestingly, our DFT + DMFT study additionally reports the correlation-driven stability of the charge-orbitally ordered state in bulk La0.5Ca0.5MnO3, even in the absence of long-range magnetic order.

• 出版日期2011-11-4