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Jun-Ho Lee

Publications and source records attributed to Jun-Ho Lee.

10 recordsLinked to original sources

Physics-Inspired Extrapolation for efficient error mitigation and hardware certification

Quantum error mitigation (QEM) is essential for the noisy intermediate-scale quantum era, and will remain relevant for early fault-tolerant quantum computers, where logical error rates are still significant. However, most QEM methods incur an exponential sampling overhead to achieve unbiased estimates, limiting their practical applicability. Recently, error mitigation by restricted evolution (EMRE) was shown to estimate expectation values with constant sampling overhead, albeit with a small bias that grows with circuit size and noise level. Building upon the EMRE framework, here, we propose physics-inspired extrapolation (PIE), a linear circuit runtime protocol that achieves enhanced accuracy without incurring substantial overhead. Unlike traditional heuristic zero-noise extrapolation methods, PIE provides a theoretical foundation for the operational interpretation of its fitting parameters and demonstrates convergence to unbiased estimates as noise decreases. Distinctively, the slope of the extrapolation fit corresponds to the max-relative entropy between the ideal and noisy circuits, enabling quantitative hardware certification alongside error mitigation, with no additional computational overhead. We also demonstrate the efficacy of this method on IBMQ hardware and apply it to simulate 84-qubit quantum dynamics efficiently. Our results show that PIE yields accurate, low-variance error mitigated estimates, establishing it as a practical and scalable strategy for both error mitigation and hardware certification for near-term and early fault-tolerant quantum computers.

quant-ph

Vibronic response of a spin-1/2 state from a carbon impurity in two-dimensional WS$_2$

We demonstrate the creation of a spin-1/2 state via the atomically controlled generation of magnetic carbon radical ions (CRIs) in synthetic two-dimensional transition metal dichalcogenides (TMDs). Hydrogenated carbon impurities located at chalcogen sites introduced by chemical doping can be activated with atomic precision by hydrogen depassivation using a scanning probe tip. In its anionic state, the carbon impurity exhibits a magnetic moment of 1 $μ_\text{B}$ resulting from an unpaired electron populating a spin-polarized in-gap orbital of C$^{\bullet -}_\text{S}$. Fermi level control by the underlying graphene substrate can charge and decharge the defect, thereby activating or quenching the defect magnetic moment. By inelastic tunneling spectroscopy and density functional theory calculations we show that the CRI defect states couple to a small number of vibrational modes, including a local, breathing-type mode. Interestingly, the electron-phonon coupling strength critically depends on the spin state and differs for monolayer and bilayer WS$_2$. These carbon radical ions in TMDs comprise a new class of surface-bound, single-atom spin-qubits that can be selectively introduced, are spatially precise, feature a well-understood vibronic spectrum, and are charge state controlled.

cond-mat.mtrl-sci

How Substitutional Point Defects in Two-Dimensional WS$_2$ Induce Charge Localization, Spin-Orbit Splitting, and Strain

Control of impurity concentrations in semiconducting materials is essential to device technology. Because of their intrinsic confinement, the properties of two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) are more sensitive to defects than traditional bulk materials. The technological adoption of TMDs is dependent on the mitigation of deleterious defects and guided incorporation of functional foreign atoms. The first step towards impurity control is the identification of defects and assessment of their electronic properties. Here, we present a comprehensive study of point defects in monolayer tungsten disulfide (WS$_2$) grown by chemical vapor deposition (CVD) using scanning tunneling microscopy/spectroscopy, CO-tip noncontact atomic force microscopy, Kelvin probe force spectroscopy, density functional theory, and tight-binding calculations. We observe four different substitutional defects: chromium (Cr$_{\text{W}}$) and molybdenum (Mo$_{\text{W}}$) at a tungsten site, oxygen at sulfur sites in both bottom and top layers (O$_{\text{S}}$ top/bottom), as well as two negatively charged defects (CDs). Their electronic fingerprints unambiguously corroborate the defect assignment and reveal the presence or absence of in-gap defect states. The important role of charge localization, spin-orbit coupling, and strain for the formation of deep defect states observed at substitutional defects in WS$_2$ as reported here will guide future efforts of targeted defect engineering and doping of TMDs.

cond-mat.mes-hall

Resonant and Bound States of Charged Defects in Two-Dimensional Semiconductors

A detailed understanding of charged defects in two-dimensional semiconductors is needed for the development of ultrathin electronic devices. Here, we study negatively charged acceptor impurities in monolayer WS$_2$ using a combination of scanning tunnelling spectroscopy and large-scale atomistic electronic structure calculations. We observe several localized defect states of hydrogenic wave function character in the vicinity of the valence band edge. Some of these defect states are bound, while others are resonant. The resonant states result from the multi-valley valence band structure of WS$_2$, whereby localized states originating from the secondary valence band maximum at $Γ$ hybridize with continuum states from the primary valence band maximum at K/K$^{\prime}$. Resonant states have important consequences for electron transport as they can trap mobile carriers for several tens of picoseconds.

cond-mat.mes-hall

Reentrant Quantum Spin Hall States in Charge Density Wave Phase of Doped Single-Layer Transition Metal Dichalcogenides

Using first-principles calculation methods, we reveal a series of phase transitions as a function of electron doping in single-layer 1T$'$-MoTe$_2$ and 1T$'$-WTe$_2$ exhibiting quantum spin Hall (QSH) edge states without doping. As increasing doping, we show that a phonon mediated superconducting phase first realizes and is followed by a charge density wave (CDW) phase with a nonsymmorphic lattice symmetry. The newly found CDW phase exhibits Dirac or Weyl energy bands with a spin-orbit coupling in case of a fractional band filling and re-enters into topological insulating phase with fully filled bands. The robust resurgence of QSH state coexisting with the CDW phase is shown to originate from band inversions induced by the nonsymmorphic lattice distortion through the strong electron-phonon interaction, thus suggesting a realization of various interfacial states between superconducting, density wave and topological states on a two-dimensional crystal only by doping.

cond-mat.str-el

Nature of the Insulating Ground State of the 5d PostPerovskite CaIrO3

The insulating ground state of the 5d transition metal oxide CaIrO3 has been classified as a Mott-type insulator. Based on a systematic density functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation functionals, we reveal that the Ir t2g states exhibit large splittings and one-dimensional electronic states along the c axis due to a tetragonal crystal field. Our hybrid DFT calculation adequately describes the antiferromagnetic (AFM) order along the c direction via a superexchange interaction between Ir4+ spins. Furthermore, the spin-orbit coupling (SOC) hybridizes the t2g states to open an insulating gap. These results indicate that CaIrO3 can be represented as a spin-orbit Slater insulator, driven by the interplay between a long-range AFM order and the SOC. Such a Slater mechanism for the gap formation is also demonstrated by the DFT + dynamical mean field theory calculation, where the metal-insulator transition and the paramagnetic to AFM phase transition are concomitant with each other.

cond-mat.str-el

Antiferromagnetic Slater Insulator Phase of Na2IrO3

Using a hybrid density-functional theory (DFT) calculation including spin-orbit coupling (SOC), we predict that the zigzag antiferromagnetic (AFM) ground state of the honeycomb layered compound Na2IrO3 opens the observed insulating gap through a long-range magnetic order. We show that the effect of SOC and the correction of self-interaction error inherent in previous local or semilocal DFT calculations play crucial roles in predicting the band gap formation in Na2IrO3. It is revealed that the itinerant AFM order with a strong suppression of the Ir magnetic moment is attributed to a considerable hybridization of the Ir 5d orbitals with the O 2p orbitals. Thus, our results suggest that the insulating phase of Na2IrO3 can be represented as a Slater insulator driven by itinerant magnetism.

cond-mat.str-el

Ferrimagnetic Slater Insulator Phase of the Sn/Ge(111) Surface

We have performed the semilocal and hybrid density-functional theory (DFT) studies of the Sn/Ge(111) surface to identify the origin of the observed insulating ${\sqrt{3}}{\times}{\sqrt{3}}$ phase below ${\sim}$30 K. Contrasting with the semilocal DFT calculation predicting a metallic 3${\times}$3 ground state, the hybrid DFT calculation including van der Waals interactions shows that the insulating ferrimagnetic structure with ${\sqrt{3}}{\times}{\sqrt{3}}$ structural symmetry is energetically favored over the metallic 3${\times}$3 structure. It is revealed that the correction of self-interaction error with a hybrid exchange-correlation functional gives rise to a band-gap opening induced by a ferrimagnetic order. The results manifest that the observed insulating phase is attributed to the Slater mechanism via itinerant magnetic order rather than the hitherto accepted Mott-Hubbard mechanism via electron correlations.

cond-mat.mes-hall

Antiferromagnetic ordering of dangling-bond electrons at the stepped Si(001) surface

Using first-principles density-functional calculations, we explore the possibility of magnetic order at the rebonded $D_B$ step of the Si(001) surface. The rebonded $D_B$ step containing threefold coordinated Si atoms can be treated as a one-dimensional dangling-bond (DB) wire along the step edge. We find that Si atoms composing the step edge are displaced up and down alternatively due to Jahn-Teller-like distortion, but, if Si dimers on the terrace are passivated by H atoms, the antiferromagnetic (AFM) order can be stabilized at the step edge with a suppression of Jahn-Teller-like distortion. We also find that the energy preference of AFM order over Jahn-Teller-like distortion is enhanced in an oscillatory way as the length of DB wires decreases, showing the so-called quantum size effects.

cond-mat.mes-hall

Physisorption of DNA nucleobases on h-BN and graphene: vdW-corrected DFT calculations

We present a comparative study of DNA nucleobases [guanine (G), adenine (A), thymine (T), and cytosine (C)] adsorbed on hexagonal boron nitride (\textit{h}-BN) sheet and graphene, using local, semilocal, and van der Waals (vdW) energy-corrected density-functional theory (DFT) calculations. Intriguingly, despite the very different electronic properties of BN sheet and graphene, we find rather similar binding energies for the various nucleobase molecules when adsorbed on the two types of sheets. The calculated binding energies of the four nucleobases using the local, semilocal, and DFT+vdW schemes are in the range of 0.54 ${\sim}$ 0.75 eV, 0.06 ${\sim}$ 0.15 eV, and 0.93 ${\sim}$ 1.18 eV, respectively. In particular, the DFT+vdW scheme predicts not only a binding energy predominantly determined by vdW interactions between the base molecules and their substrates decreasing in the order of G$>$A$>$T$>$C, but also a very weak hybridization between the molecular levels of the nucleobases and the $π$-states of the BN sheet or graphene. This physisorption of G, A, T, and C on the BN sheet (graphene) induces a small interfacial dipole, giving rise to an energy shift in the work function by 0.11 (0.22), 0.09 (0.15), $-$0.05 (0.01), and 0.06 (0.13) eV, respectively.

cond-mat.mes-hall