Mpj. Punkkinen et al., EFFECTS OF CHANGES IN THE TRANSLATIONAL SYMMETRY OF VRU ON THE ELECTRONIC DENSITY-OF-STATES, Journal of physics. Condensed matter, 10(27), 1998, pp. 6073-6081
Effects of the increase of the translational period of the VRu crystal
structure on the density of states (DOS) at the Fermi level are inves
tigated by means of first-principles band structure calculations (LMTO
-ASA method) by using different types of model structure. The results
reveal that the DOS of equiatomic VRu at the Fermi level is very sensi
tive to the changes in the translational symmetry of the crystal. More
over, our calculations show that the increase of the translational per
iod of the crystal structure is one reason for the considerable reduct
ion of the DOS at the Fermi level giving one possible explanation for
the observed drastic changes in physical quantities related to the DOS
at the Fermi level. We have also investigated the effect of the obser
ved crystal modulation parallel to the (100) plane of the normal tetra
gonal structure of VRu.