Influence of shear strains on the electronic structure of vanadium

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Abstract
The effects of tetragonal and trigonal shear strains on the electronic structure of vanadium are investigated. Energy levels, the Fermi surface and the density of states in vanadium deformed by shear strains are calculated directly by using the tight-binding parameterisation scheme. Based on the calculated results, the effects of the strains on the electronic structure of 3d-group transition metals with BCC structure are discussed in detail. The dependence on the tetragonal strain of the areas of several extremal orbits on the Fermi surface of paramagnetic chromium and vanadium are estimated: the results for chromium are compared with the experimental results of molybdenum and tungsten, and for vanadium a topological change in the Fermi surface due to the strain is predicted. The changes in the band energy due to the tetragonal and trigonal strains are calculated by a new method and the results are shown to agree qualitatively with the trends of the elastic constants C' and C44 in the 3d-group transition-metal alloys with BCC structure.