Electron Spectrum Topology and Giant Singularities of the Electron Density of States in Cubic Lattices

Abstract

The topology of isoenergetic surfaces in reciprocal space for simple (sc), body-centered (bcc), and face-centered (fcc) cubic lattices is investigated in detail in the tight-binding approximation, taking into account the transfer integrals between the nearest and next neighbors $t$ and $t'$. It is shown that, for values $\tau = t'/t = \tau_\ast$ corresponding to a change in the topology of surfaces, lines and surfaces of $\mathbf k$-van Hove points can be formed. With a small deviation of $\tau$ from these singular values, the spectrum in the vicinity of the van Hove line (surface) is replaced by a weak dependence on $\mathbf k$ in the vicinity of several van Hove points that have a giant mass proportional to $|\tau - \tau_ \ast|^{-1}$. Singular contributions to the density of states near peculiar $\tau$ values are considered; analytical expressions for the density of states being obtained in terms of elliptic integrals. It is shown that in a number of cases the maximum value of the density of states is achieved at energies corresponding not to $\mathbf{k}$-points on the Brillouin zone edges, but to its internal points in highly symmetrical directions. The corresponding contributions to electron and magnetic properties are treated, in particular, in application to weak itinerant magnets.