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arXiv:2512.02678 · Physical review. B./Physical review. B

Exchange coupling of a Wigner dimer

Daniele Lagasco, Zoran Ristivojević

Published Dec 9, 2025• 0 citations
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Abstract

We study the exchange coupling in small Wigner crystals confined to one-dimensional space. In particular we concentrate on the simplest nontrivial case of two electrons in a box potential and calculate analytically the energy splitting between the lowest spatially symmetric and antisymmetric states, which is a relevant energy scale for the magnetic properties of the system. In the approximation of a fixed center of mass coordinate, the splitting decays exponentially with the square root of the distance between the electrons at the leading order. We show that the subleading exponential correction significantly increases the splitting and thus becomes crucial in order to describe correctly the exact numerical data for system sizes that are not astronomically large. Two methods of calculation of the energy splitting are developed. The first is based on the analysis of the exact solution that can be expressed in terms of the Whittaker functions. It applies at all values of the short-distance cutoff played by the width of one-dimensional wire that regularizes the Coulomb potential. The second method is based on the quasiclassical (or Wentzel-Kramers-Brillouin) approximation, which applies only for sufficiently large values of the cutoff. The two methods give identical result in the overlapping region. As a side result, our study gives the energy splitting in a triangular double well potential of inverse ``M'' shape.

DOI
10.1103/5lyc-kw2x

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•Dec 14, 2005•0 citations
We study the exchange coupling in small Wigner crystals confined to one-dimensional space. In particular we concentrate on the simplest nontrivial case of two electrons in a box potential and calculate analytically the energy splitting between the lowest spatially symmetric and antisymmetric states, which is a relevant energy scale for the magnetic properties of the system. In the approximation of a fixed center of mass coordinate, the splitting decays exponentially with the square root of the distance between the electrons at the leading order. We show that the subleading exponential correction significantly increases the splitting and thus becomes crucial in order to describe correctly the exact numerical data for system sizes that are not astronomically large. Two methods of calculation of the energy splitting are developed. The first is based on the analysis of the exact solution that can be expressed in terms of the Whittaker functions. It applies at all values of the short-distance cutoff played by the width of one-dimensional wire that regularizes the Coulomb potential. The second method is based on the quasiclassical (or Wentzel-Kramers-Brillouin) approximation, which applies only for sufficiently large values of the cutoff. The two methods give identical result in the overlapping region. As a side result, our study gives the energy splitting in a triangular double well potential of inverse ``M'' shape.
We present a controlled method for computing the exchange coupling in correlated one-dimensional electron systems based on the relation between the exchange constant and the pair-correlation function of spinless electrons. This relation is valid in several independent asymptotic regimes, including the low-electron-density case, under the general condition of a strong spin-charge separation. Explicit formulas for the exchange constant are obtained for thin quantum rings and wires with realistic Coulomb interactions by calculating the pair-correlation function via a many-body instanton approach. A remarkably smooth interpolation between high- and low-electron-density results is shown to be possible. These results are applicable to the case of one-dimensional wires of intermediate width as well. Our method can be easily generalized to other interaction laws, such as the inverse distance squared one of the Calogero-Sutherland-Moser model. We demonstrate excellent agreement with the known exact results for the latter model and show that they are relevant for a realistic experimental setup in which the bare Coulomb interaction is screened by an edge of a two-dimensional electron gas.
We present an \emph{ab initio} method to study the electronic and magnetic properties of small one-dimensional Wigner crystals. In particular, we focus on the calculation of the electronic charge distribution and the exchange coupling constant. Our theoretical studies are motivated by the experimental observation of few-electron Wigner crystals in a carbon nanotube [Science 364, 870 (2019)]. We model the experimental setup by confining electrons in a one-dimensional potential well with infinite side barriers. We represent the Hamiltonian of the system in a basis of Slater determinants and perform full configuration interaction to ensure we capture all the electron correlation for a given basis set. As the one-particle basis set we use particle-in-a-box wave functions which by construction satisfy the boundary conditions. With our approach, we obtain accurate electronic density profiles of small one-dimensional Wigner crystals. These profiles clearly show the localisation of the electrons. Finally, we present a simple approach to obtain the exchange coupling constant by mapping our \textit{ab initio} method on a Heisenberg Hamiltonian. We illustrate our approach on a Wigner dimer. We obtain excellent agreement with a result in the literature.
We study the transport of electrons through a long quantum wire connecting two bulk leads. As the electron density in the wire is lowered, the Coulomb interactions lead to short-range crystalline ordering of electrons. In this Wigner crystal state the spins of electrons form an antiferromagnetic Heisenberg spin chain with exponentially small exchange coupling JJJ. Inhomogeneity of the electron density due to the coupling of the wire to the leads results in violation of spin-charge separation in the device. As a result the spins affect the conductance of the wire. At zero temperature the low-energy spin excitations propagate freely through the wire, and its conductance remains 2e2∕h2{e}^{2}∕h2e2∕h. Since the energy of the elementary excitations in the spin chain (spinons) cannot exceed $\ensuremath{\pi}J∕2$, the conductance of the wire acquires an exponentially small negative correction $\ensuremath{\delta}\phantom{\rule{0.2em}{0ex}}G\ensuremath{\propto}\ensuremath{-}\mathrm{exp}(\ensuremath{-}\ensuremath{\pi}J∕2T)$ at low temperatures T⪡JT⪡JT⪡J. At higher temperatures, T⪢JT⪢JT⪢J, most of the spin excitations in the leads are reflected by the wire, and the conductance levels off at a new universal value e2∕h{e}^{2}∕he2∕h.
The exchange coupling of the spins of two electrons in double-well potentials in a semiconductor background is calculated within the Heitler-London (HL) approximation. Atomic and quantum dot types of confining potentials are considered, and a systematic analysis for the source of inaccuracies in the HL approach is presented. For the strongly confining Coulombic atomic potentials in the H2{\mathrm{H}}_{2}H2​ molecule, the most dramatic failure occurs at very large interatomic distances, where the HL approximation predicts a triplet ground state, in both three and two dimensions, coming from the absence of electron-electron correlation effects in this approach. For a two-dimensional (2D) double-well potential, failures are identified at relatively smaller interdot distances, and may be attributed to the less confining nature of the potential, leading to larger overlap. We find that in the double-dot case, the range of validity of the HL approximation is improved (restricted) in a related 3D (1D) model, and that results always tend to become more reliable as the interdot distance increases. Our analysis of the exchange coupling is of relevance to the exchange-gate quantum computer architectures in semiconductors.
We theoretically investigate the properties of a two-electron system confined in the three-dimensional potential of coupled quantum dots formed in a quantum wire. For this purpose, we implement a variational Heitler-London method that minimizes the system energies with respect to variational parameters in electron trial wave functions. We find that tunnel and exchange couplings rapidly decay with increasing interdot distance and interdot barrier height. In the quasi-one-dimensional limit achieved by reducing the wire diameter, we find that the overlap between the dots decreases, which results in a drop in the exchange coupling. We also discuss the validity of our variational Heitler-London method with respect to the model potential parameters; we find good agreement between our results and available experimental data.
The exchange coupling of the spins of two electrons in double well potentials in a semiconductor background is calculated within the Heitler-London (HL) approximation. Atomic and quantum dot types of confining potentials are considered, and a systematic analysis for the source of inaccuracies in the HL approach is presented. For the strongly confining coulombic atomic potentials in the H2 molecule, the most dramatic failure occurs at very large interatomic distances, where HL predicts a triplet ground state, both in 3D and in 2D, coming from the absence of electron-electron correlation effects in this approach. For a 2D double well potential, failures are identified at relatively smaller interdot distances, and may be attributed to the less confining nature of the potential, leading to larger overlap and consequently an inadequate representation of the two-particle states written, within HL, in terms of the ground state orbital at each isolated well. We find that in the double dot case, the range of validity of HL is improved (restricted) in a related 3D (1D) model, and that results always tend to become more reliable as the interdot distance increases. Our calculated exchange coupling is of relevance to the exchange gate quantum computer architectures in semiconductors.