Repetsky Stanislav P, Vyshyvana Iryna G, Kruchinin Sergei P, Bellucci Stefano
G. V. Kurdyumov Institute for Metal Physics of the NAS of Ukraine, 03142 Kyiv, Ukraine.
Department of Physical and Mathematical Sciences, National University of Kyiv-Mohyla Academy, 04070 Kyiv, Ukraine.
Materials (Basel). 2022 Jan 19;15(3):739. doi: 10.3390/ma15030739.
This paper presents a new method of describing the electronic spectrum and electrical conductivity of disordered crystals based on the Hamiltonian of electrons and phonons. Electronic states of a system are described by the tight-binding model. Expressions for Green's functions and electrical conductivity are derived using the diagram method. Equations are obtained for the vertex parts of the mass operators of the electron-electron and electron-phonon interactions. A system of exact equations is obtained for the spectrum of elementary excitations in a crystal. This makes it possible to perform numerical calculations of the energy spectrum and to predict the properties of the system with a predetermined accuracy. In contrast to other approaches, in which electron correlations are taken into account only 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. The cluster expansion is obtained for the density of states and electrical conductivity of disordered systems. We show that the contribution of the electron scattering processes to clusters is decreasing, along with increasing the number of sites in the cluster, which depends on a small parameter.
本文提出了一种基于电子和声子哈密顿量来描述无序晶体电子光谱和电导率的新方法。系统的电子态由紧束缚模型描述。利用图解法推导了格林函数和电导率的表达式。得到了电子 - 电子相互作用和电子 - 声子相互作用的质量算符顶点部分的方程。获得了晶体中基本激发光谱的精确方程组。这使得能够对能谱进行数值计算,并以预定精度预测系统的性质。与其他仅在电子密度无限大和无限小的极限情况下考虑电子关联的方法不同,在该方法中,电子关联在任意密度的一般情况下都能得到描述。得到了无序系统态密度和电导率的团簇展开式。我们表明,随着团簇中格点数目的增加,电子散射过程对团簇的贡献在减小,这取决于一个小参数。