Effects of Electron Correlation inside Disordered Crystals

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Kruchinin, Sergei
Eglitis, Roberts
Babak, Vitaliy
Vyshyvana, Iryna
Repetsky, Stanislav
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We propose a novel approach for characterising the electron spectrum of disordered crystals constructed from a Hamiltonian of electrons as well as phonons and a diagram approach for Green’s function. The system’s electronic states were modelled by means of the multi-band, tight-binding approach. The system’s Hamiltonian is described based on the electron wave functions at the field of the atom nucleus. Our novel approach incorporates the long-range Coulomb interplay of electrons located in different lattice positions. Explicit interpretations of Green’s functions are derived using a diagram method. Equations are obtained for the vertex components for the mass operators of the electron–electron as well aselectron–phonon interplays. A system of equations for the spectrum of elementary excitations in the crystal is obtained, in which the vertex components for the mass operators of electron–electron as well as electron–phonon interplays are renormalised. Thismakes it possible to perform numerical computationsfor the system’s energy spectrum with a predetermined accuracy. In contrast to other approaches in which electron correlations are only taken into account in the limiting cases of an infinitely large and infinitesimal electron density, in this method, electron correlations are described in the general case of an arbitrary density. We obtained the cluster expansion of the density of states (DOS) of the disordered systems. We demonstrate that the addition of the electron-scattering mechanismsto the clusters is decreasing. This happens due to a growing number of positions in the cluster, which hang ontothe small parameter. The computing exactness is fixed by a small parameter for cluster expansion of Green’s functions of electrons as well as phonons.
new theory, electron correlation, electron spectrum, Hamiltonian of electrons, thermodynamic potential, article
Effects of Electron Correlation inside Disordered Crystals / Sergei P. Kruchinin, Roberts I. Eglitis, Vitaliy P. Babak, Iryna G. Vyshyvana, Stanislav P. Repetsky // Crystals. - 2022. - Vol. 12, Issue 2. - Article number 237. - https://doi.org/10.3390/cryst12020237