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Journal of Experimental and Theoretical Physics

Collective state of electrons and impurities with a spin

É. G. Batyev

Published Nov 1, 2017• 0 citations
Publisher

Abstract

The problem of states of an electron system interacting with impurities that have a spin of 1/2 is considered. It is shown that in the calculation of the energy of the system, the electron spin-flip processes and the formation of electron–hole–impurity flip spin (hole against the background of electrons with another spin projection) play the major role. Such complexes are accumulated in the system (a sort of Bose condensate of complexes is formed); this reduces the energy of the system, which is a linear function of the initial interaction of an electron with the impurity spin (in contrast, for example, to the result obtained in perturbation theory). The hole-type excitation and the spin excitation have a gap in the spectrum. Small parameters of the problem are the interaction of electrons with impurity spins and the number of impurities. The electron–electron interaction is not taken into account. Impurities are assumed to be distributed at random, and calculations are performed using the known averaging over the positions of impurities.

DOI
10.1134/s1063776117110024

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The problem of states of an electron system interacting with impurities that have a spin of 1/2 is considered. It is shown that in the calculation of the energy of the system, the electron spin-flip processes and the formation of electron–hole–impurity flip spin (hole against the background of electrons with another spin projection) play the major role. Such complexes are accumulated in the system (a sort of Bose condensate of complexes is formed); this reduces the energy of the system, which is a linear function of the initial interaction of an electron with the impurity spin (in contrast, for example, to the result obtained in perturbation theory). The hole-type excitation and the spin excitation have a gap in the spectrum. Small parameters of the problem are the interaction of electrons with impurity spins and the number of impurities. The electron–electron interaction is not taken into account. Impurities are assumed to be distributed at random, and calculations are performed using the known averaging over the positions of impurities.
The properties of the macroscopic world around us, and of which we are a part, are largely determined by the low energy, collective behaviour of many interacting particles, including the nuclei and, especially, the electrons present. Although the fundamental laws governing the behaviour of these many-body systems are believed to be known in principle, the practical solution of the equations of quantum mechanics remains a challenging area of research. This thesis is concerned with the application of quantum Monte Carlo methods to two model systems: the spin-polarised homogeneous electron gas, and a hole-doped electron gas. Electronic structure theory is briefly reviewed before discussing in more detail the quantum Monte Carlo methods used in this thesis. A study of the three-dimensional spin-polarised homogeneous electron gas (HEG) is then reported, where the relatively new technique of twist averaging is investigated in detail and accurate energies and pair correlation functions are obtained over densities rs=0.5–20r_s = 0.5 – 20rs​=0.5–20 a.u. and the full range of spin-polarisation, allowing comparison with the Perdew-Zunger interpolation scheme used in local spin density approximation exchange-correlation functionals. Following this, an impurity is added to the electron gas in the form of a positively charged hole, and the interaction is studied. Relaxation energies, pair correlation functions and momentum densities are reported. Trion formation is observed over a range of carrier densities and electron-hole mass ratios in agreement with experiment. Isolated trions are also studied, where the diffusion Monte Carlo method is exact. Methodological innovations developed while carrying out this work are discussed, including a variance reduction technique for twist-averaged calculations and a new trial wave function for impurity-in-HEG calculations.
We consider dynamics of a Rydberg impurity in a cloud of ultracold bosonic atoms in which the Rydberg electron undergoes spin-changing collisions with surrounding atoms. This system realizes a new type of quantum impurity problems that compounds essential features of the Kondo model, the Bose polaron, and the central spin model. To capture the interplay of the Rydberg-electron spin dynamics and the orbital motion of atoms, we employ a new variational method that combines an impurity-decoupling transformation with a Gaussian ansatz for the bath particles. We find several unexpected features of this model that are not present in traditional impurity problems, including interaction-induced renormalization of the absorption spectrum that eludes simple explanations from molecular bound states, and long-lasting oscillations of the Rydberg-electron spin. We discuss generalizations of our analysis to other systems in atomic physics and quantum chemistry, where an electron excitation of high orbital quantum number interacts with a spinful quantum bath.
We consider the one-dimensional gas of electrons interacting via an attractive δ-function potential. The attractive potential leads to the formation of Cooper-pair-like bound states with a spin gap. Without destroying the integrability, we introduce a finite concentration of mixed-valence impurities with two magnetic configurations of spin S and S + {{1}/{2}}, which hybridize with the conduction states of the host. We derive the Bethe ansatz equations diagonalizing the system for the correlated host with impurities and discuss the ground-state properties as functions of the concentration of impurities and the Kondo coupling. For a sufficiently large density of electrons the spin gap is reduced by the impurities and is closed at a critical concentration which depends on the impurity spin and the coupling strength. A ferromagnetic phase of unpaired spin-polarized itinerant electrons is induced for impurity concentrations larger than the critical one. The critical behaviour of the correlation functions is studied in the gapped and gapless regions using the mesoscopic energy spectrum and conformal field theory.
We consider the quantum evolution and relaxation of an electron or hole which is coupled to a set of bath modes. In most applications the bath modes would be the vibronic coordinates but the model considered applies to any type of dynamic boson environment. The method is developed specifically for the problem of dynamic polaron formation in small nonperiodic systems. It can describe a broad group of experimental situations, including in particular electron localization in organics and polymeric materials and devices. The immediate bath is allowed to dissipate energy to a secondary bath. The bath obeys classical dynamics which puts some restriction on the range of validity of this approach. Using the density matrix formalism on a tight binding model consisting of a linear chain coupled to vibronic coordinates, we demonstrate in real time how the interaction with a dissipative bath makes the initial quantum distribution reach a steady-state population. This calculation is based on the Ehrenfest dynamics approximation. As an example we consider coupling at a single impurity site and find that for given parameters (bath coupling, site energy, and relaxation rate), the particle becomes dynamically localized in space on a particular time scale. This localized particle can be called a polaron. We define a population formation time in the same way as done in the experimental measurement. This formation time is studied as a function of the coupling strength, bandwidth, and energy dissipation rate. Energy dissipation plays a crucial role in the spatial localization process. The formation time shortens as the electron-vibration coupling increases, and as the intersite tunneling increases, but lengthens with impurity trap depth. Polaron formation is suppressed for sufficiently wide electronic bands.
We investigate the dynamics of spin and charge in an interacting system consisting of impurity and conducting electrons. The time evolution of spin and charge in the impurity is given by solving the time-dependent Schrödinger equations for the many-body states of the interacting system. By switching on the interaction between impurity and conducting electrons, the spin and charge of the impurity begin oscillations with frequencies that reflect the elementary excitations of the interacting system. The dynamics reflects the basic picture of the Kondo effect.
We study the influence of disorder and randomly distributed impurities on the properties of band-antiferromagnets. To this end the Hubbard model with (i) random potentials, (ii) random hopping elements, and (iii) randomly distributed values of interaction is treated using quantum Monte Carlo and dynamical mean-field theory. In cases (i) and (iii) weak disorder can lead to an enhancement of antiferromagnetic (AF) order: in case (i) by a disorder-induced delocalization, in case (iii) by binding of free carriers at the impurities. For strong disorder or large impurity concentration antiferromagnetism is eventually destroyed. Random hopping leaves the local moment stable but AF order is suppressed by local singlet formation. Random potentials induce impurity states within the charge gap until it eventually closes. Impurities with weak interaction values shift the Hubbard gap to a density off half-filling. In both cases an antiferromagnetic phase without charge gap is observed. 1