Band-structure calculation of MBe13(M=La, Ce, Th and U)

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Abstract
The one-electron energy band structures for LaBe13, CeBe13, ThBe13 and UBe13 were calculated by the self-consistent APW method with the local density approximation. It was found that the Be s(p) bands form wide valence bands below a pseudogap at 0.8 eV below the Fermi energy EF in UBe13; and the Be p bands extend mostly above a pseudogap at 1.9 eV above EF in UBe13. Between these bands, there are M d-Be p mixed bands. In CeBe13 and UBe13, the f bands are inserted among the d-p mixed bands. Due to the squeezing effect of the p-f mixings from both above and below the f bands, the f band widths in CeBe13 and UBe13 are very small, only 1 eV in UBe13, much narrower than the experimentally observed PES-BIS peak, indicating the importance of the many-body effect. In LaBe13 and ThBe13, the f band widths are much larger, more than twice that in UBe13, due to the reversed p-f mixing effect. The p-f mixing parameters for these materials were also evaluated from the present band calculation.