科研之友
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摘要
The electronic structure of the cubic and (high pressure) hexagonal phases of Eu2O3 have been investigated by means of full potential linearized augmented plane wave calculations, within the LDA + U method. A full structural relaxation was performed for both phases, and the transition pressure was determined. The band structure shows the correct insulating character with gap values comparable to the experimental ones. The contact charge density was also calculated for Eu2O3 (and other Eu compounds) and found to be in good agreement with experimental values. For the cubic phase, the comparison between ferromagnetic and antiferromagnetic calculations shows that the exchange interaction is very weak and is therefore expected to have a negligible effect on the magnetic susceptibility. The calculations performed for the high pressure hexagonal phase, on the other hand, show that there is an antiferromagnetic exchange interaction between nearest-neighbor Eu ions, which should have a sizable effect on the susceptibility. Our results allow us to evaluate the existing theories.
- 出版日期2011-7-28
