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Journal of Experimental and Theoretical Physics Letters

Double-occupancy probability and entanglement of two holes in double Ge/Si quantum dots

A. I. Yakimov, Aleksei A. Bloshkin, А. В. Двуреченский

Published Jul 1, 2010• 2 citations
Publisher

Abstract

We have calculated the exchange energy, double occupation probability of the lowest singlet state, and degree of entanglement of two holes in vertically coupled double Ge/Si quantum dots. We determined the conditions on which the exchange coupling is large enough for a fast swap operation in quantum computation and the double-occupancy probability is still low, thus maximizing the entanglement for a small computation error. We found that both the degree of entanglement and double-occupancy probability for quantum dots with different dot size collapse onto universal, size independent curves when plotted as a function of singlet-triplet splitting.

DOI
10.1134/s0021364010130072

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cond-mat.mes-hallCross-listedarXiv:2604.24689•Apr 28, 2026
We have calculated the exchange energy, double occupation probability of the lowest singlet state, and degree of entanglement of two holes in vertically coupled double Ge/Si quantum dots. We determined the conditions on which the exchange coupling is large enough for a fast swap operation in quantum computation and the double-occupancy probability is still low, thus maximizing the entanglement for a small computation error. We found that both the degree of entanglement and double-occupancy probability for quantum dots with different dot size collapse onto universal, size independent curves when plotted as a function of singlet-triplet splitting.
Quantum gates that temporarily increase singlet-triplet splitting in order to swap electronic spins in coupled quantum dots lead inevitably to a finite double-occupancy probability for both dots. By solving the time-dependent Schr\"odinger equation for a coupled dot model, we demonstrate that this does not necessarily lead to quantum computation errors. Instead, the coupled dot ground state evolves quasiadiabatically for typical system parameters so that the double-occupancy probability at the completion of swapping is negligibly small. We introduce a measure of entanglement that explicitly takes into account the possibilty of double occupancies and provides a necessary and sufficient criterion for entangled states.
The states of two electrons in tunnel-coupled semiconductor quantum dots can be effectively described in terms of a two-spin Hamiltonian with an isotropic Heisenberg interaction. A similar description needs to be generalized in the case of holes due to their multiband character and spin-orbit coupling, which mixes orbital and spin degrees of freedom and splits j=3/2j=3/2j=3/2 and j=1/2j=1/2j=1/2 multiplets. Here we investigate two-hole states in prototypical coupled Si and Ge quantum dots via different theoretical approaches. Multiband $\mathbit{k}\ifmmode\cdot\else\textperiodcentered\fi{}\mathbit{p}$ and configuration-interaction calculations are combined with entanglement measures in order to thoroughly characterize the two-hole states in terms of band mixing and justify the introduction of an effective spin representation, which we analytically derive a from generalized Hubbard model. We find that, in the weak interdot regime, the ground state and first excited multiplet of the two-hole system display---unlike their electronic counterparts---a high degree of JJJ mixing, even in the limit of purely heavy-hole states. The light-hole component additionally induces MMM mixing and a weak coupling between spinors characterized by different permutational symmetries.
We consider a system of two purely capacitively coupled singlet-triplet qubits and numerically simulate the energy structure of four electrons in two double quantum dots with a large potential barrier between them. We calculate the interqubit coupling strength using an extended Hund-Mulliken approach which includes excited orbitals in addition to the lowest-energy orbital for each quantum dot. We show the coupling strength as a function of the qubit separation as well as plotting it against the detunings of the two double quantum dots and show that the general qualitative features of our results can be captured by a potential-independent toy model of the system.
Singlet-triplet spin states of a quantum dot support promising semiconductor-based qubits, yet often suffer from poor state preparation and measurement, due to low-lying excited states. Engineering a large energy splitting is impeded by the inability to accurately measure both large and small energy splittings with the device biased to nominal operation. The authors present a measurement and fitting approach that accurately extracts both large and small splittings in this regime. They also find evidence that both orbital and valley degrees of freedom may set this energy separation, significantly affecting which paths to pursue in device design.
We discuss the microscopic modeling of exchange interactions between double semiconductor quantum dots used as spin qubits. Starting from a reference full configuration interaction (CI) calculation for the two-particle wave functions, we build a reduced basis set of dressed states that can describe the ground-state singlets and triplets over the whole operational range with as few as 100 basis functions (as compared to a few thousands for the full CI). This enables fast explorations of the exchange interactions landscape as well as efficient time-dependent simulations. We apply this methodology to a double hole quantum dot in germanium and discuss the physics of exchange interactions in this system. We show that the net exchange splitting results from a complex interplay among interdot tunneling, Coulomb exchange, and correlations. We analyze, moreover, the effects of confinement, strains, and Rashba interactions on the anisotropic exchange and singlet-triplet mixings at finite magnetic field. We finally illustrate the relevance of this methodology for time-dependent calculations on a singlet-triplet qubit.
Charge separation from the (4,0)(4,0)(4,0) to the (3,1)(3,1)(3,1) state in a Si/SiGe double quantum dot is commonly used for initialization of spin qubits and Pauli-spin-blockade readout. It was used in recent experiments involving creation of the (3,1)(3,1)(3,1) singlet, and subsequent shuttling of one of the electrons. We present a theoretical description of the process of charge separation and singlet-triplet mixing, arriving at expressions for the singlet return probability that take into account experimentally observed finite probabilities of the creation of singlets with various patterns of valley occupations. In our analysis we focus on magnetic fields for which the electron spin Zeeman splitting is close to the valley splitting in one of the dots, when the spin-valley coupling causes a strong renormalization of the frequency of oscillations of singlet return probability. The latter effect has been recently used to perform valley splitting mapping by shuttling of one quantum dot to various locations with respect to the other. We give a detailed description of singlet-triplet dynamics near these spin-valley resonances and compare the results of calculations with measurements on double quantum dots in two distinct Si/SiGe heterostructures. Comparison of theory with experiments in which the presence of a few valley occupation patterns is visible, gives insight into the valley dependence of ggg-factors in these structures, providing support for a recently proposed theoretical model of this dependence. We also discuss how dephasing of singlet return probability oscillations near the spin-valley resonances is affected by valley splitting fluctuations caused by electric field noise.