Correlations between structural effects and eg bandwidth in manganites

The correlations between structural effects and e(g) bandwidth in the hole-doped manganites were studied with the density functional methods. The calculation results show that the bandwidth exhibits an oscillating behavior as the Mn-O distances decrease and the e(g) bandwidth appears slightly affected by the Mn-O distances. On the contrary, the Mn-O-Mn angles play a more important role in the bandwidth variation in these materials and the variation is 10 times larger than expected. In addition, the reduction of magnetic moments in manganites under pressure, which was observed in previous experiments, is found to be mainly caused by the decrease of the Mn-O bond lengths. (C) 2010 Elsevier B.V. All rights reserved.