The electronic structure of smoothly deformed crystals: Wannier functions and the Cauchy-Born Rule (Q717442)

The paper studies electronic structure of perfect crystals (with perfect lattices) with the choice of wave functions as the Wannier functions. The authors consider smoothly deformed crystals and study the limit as \(\varepsilon\), the ratio between the lattice parameter and the scale deformation, goes to zero. A linear problem is basically considered with a given effective potential and the deformation of the crystal through the potential. First, the electronic structure of the undeformed crystal is described by a one-particle Hamiltonian operator, and, applying the Bloch-Floquet theory, the authors obtain the band structure of the spectrum of the Hamiltonian operator. The system in the paper is assumed to be an insulator at equilibrium. The locality property for the system is manifested by two ways: (i) the existence of a localized basis for the occupied subspace spanned by wave functions, and (ii) the exponential decay of Green's function. Based on the localized basis functions referred to as the Wannier functions, the authors consider a band that is separated from the rest of the spectrum. Then, the notion of the Wannier function is extended to the case of smoothly deformed crystals. This allows to construct for deformed crystals the wave functions that consist of exponentially localized functions, even though the Bloch-Floquet theory does not apply. To construct Wannier functions for smoothly deformed crystals, the Wannier functions of the undeformed system are projected into the space spanned by wave functions of the deformed crystal. Then, a Combes-Thomas type estimation of the decay of Green's function is used to prove that Green's function is exponentially localized. Further, for the projected Wannier functions to be localized around their respective centers, it is shown that the Wannier functions can be well approximated using an extension of the classical Cauchy-Born rule. Namely, the Wannier function centered at \(x_0\) is given to leading order by the Wannier function corresponding to a homogeneously deformed crystal with a given deformation gradient at \(x_0\). Based on this, the authors consider the electron energy of an elastically deformed crystal which is also well approximated using the Cauchy-Born rule. Since the projected Wannier functions are not orthogonal, in order to use them to determine the energy of the system, the authors use the Gram matrix (the overlap matrix).