Correlations between structural effects and egeg bandwidth in manganites

The correlations between structural effects and egeg 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 MnO distances decrease and the egeg bandwidth appears slightly affected by the MnO distances. On the contrary, the MnO-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 MnO bond lengths.