Metal-insulator transition in disordered systems from the one-body density matrix

Thomas Olsen, Raffaele Resta, Ivo Souza

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Abstract

The insulating state of matter can be probed by means of a ground state geometrical marker, which is closely related to the modern theory of polarization (based on a Berry phase). In the present work we show that this marker can be applied to determine the metal-insulator transition in disordered systems. In particular, for noninteracting systems the geometrical marker can be obtained from the configurational average of the norm-squared one-body density matrix, which can be calculated within open as well as periodic boundary conditions. This is in sharp contrast to a classification based on the static conductivity, which is only sensible within periodic boundary conditions. We exemplify the method by considering a simple lattice model, known to have a metal-insulator transition as a function of the disorder strength, and demonstrate that the transition point can be obtained accurately from the one-body density matrix. The approach has a general ab initio formulation and could in principle be applied to realistic disordered materials by standard electronic structure methods.
Original languageEnglish
Article number045109
JournalPhysical Review B
Volume95
Issue number4
Number of pages6
ISSN2469-9950
DOIs
Publication statusPublished - 2017

Bibliographical note

©2017 American Physical Society

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