Electronic Band Structure of Th_3Ni_3Sb_4 and Th_3X_4(X=P,As,Sb)

概要

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In order to clarify the origin of the semiconductor like behavior of U3Ni.Sb., oneelectron energy band structures for the isostructural Th.Ni.Sb. and the Th.P. typeTh.X. (X=P, As, Sb), which belong to the same space group, are calculated by theself-consistent APW method with the local density approximation. The calculatedresults for Th.X. show that the compounds are the narrow gap semiconductor orsemimetal; the valence bands are derived from the X p states and the conductionbands from the Th 6d states. Th.Ni.Sb. is also the semiconductor and the valencebands consist of the Ni 3d and Sb 5 p states. Due to the mixing between the Ni 3cl andTh 6d states, the empty Th 6d conduction band is shifted up resulting a gap of 0,36eV. This result explains reasonably why U.X. is sernimetal but U.Ni.Sb. is semiconductor with a gap of 0.2 eV.[band theory, semiconductor like behavior, Th.Ni.Sb., U.Ni.Sb., Th.P., ]J Th,As., Th.Sb.l
社団法人日本物理学会の論文
1990-12-15