arXiv subjects

Yiyi Li

Publications and source records attributed to Yiyi Li.

At least 19 recordsLinked to original sources

arXiv2026

Fast single-atom preparation in optical tweezers via Rydberg blockade

Continuously replenished optical tweezer arrays will unlock unlimited-depth quantum circuits with neutral atom qubits. A key bottleneck limiting the cycle time of these systems is removing atoms from tweezers initially loaded with more than one atom. In the conventional technique of light-assisted collisions, slow collisional dynamics limit the timescale for removing excess atoms to several milliseconds. Here, we propose and demonstrate a scheme for selectively removing one atom at a time from multiply occupied tweezers on a microsecond timescale, using intra-tweezer Rydberg blockade and autoionization. We demonstrate the protocol in $^{171}$Yb in two complementary regimes. With two-photon Rydberg excitation from the ground state, we reduce multi-atom probability to 1% in 64.8 $\mu$s, while retaining single atoms in 58.2(2)% of the tweezers, which is comparable to the filling fraction achieved with light-assisted collisions under the same experimental conditions, but over two orders of magnitude faster. With single-photon excitation from the metastable state $^3P_0$, reduced single-atom loss enables a higher filling fraction of 74.8(3)%, at the cost of additional temporal overhead to prepare the atoms in $^3P_0$. The final filling fraction is limited by an unexplained two-body loss mechanism, which, if solved, could enable fast, quasi-deterministic loading.

physics.atom-ph↗

arXiv2025

Fast, continuous and coherent atom replacement in a neutral atom qubit array

Neutral atom quantum processors are a promising platform for scalable quantum computing. An obstacle to implementing deep quantum circuits is managing atom loss, which constitutes a significant fraction of all errors. Current approaches are either not capable of replacing lost atoms in the middle of a circuit -- and therefore restricted to fixed, short circuit depths -- or require more than an order of magnitude longer time than gate and measurement operations to do so. In this work, we demonstrate fast, continuous atom replacement leveraging the metastable $^{171}$Yb qubit. A continuously loaded reservoir near the computation zone enables on-demand atom extraction with tweezers up to 500 times per second. New qubit arrays can be prepared 30 times per second when including single-atom preparation, non-destructive imaging and initialization. Importantly, existing qubits are completely undisturbed by the reloading process, owing to the extreme isolation of the metastable qubit from cooling and imaging light. This work establishes a complete foundation for implementing fast quantum circuits with unlimited depth, removing a final roadblock for fault-tolerant quantum computing with neutral atoms.

quant-ph↗

arXiv2024

Integrating Large Language Models with Internet of Things Applications

This paper identifies and analyzes applications in which Large Language Models (LLMs) can make Internet of Things (IoT) networks more intelligent and responsive through three case studies from critical topics: DDoS attack detection, macroprogramming over IoT systems, and sensor data processing. Our results reveal that the GPT model under few-shot learning achieves 87.6% detection accuracy, whereas the fine-tuned GPT increases the value to 94.9%. Given a macroprogramming framework, the GPT model is capable of writing scripts using high-level functions from the framework to handle possible incidents. Moreover, the GPT model shows efficacy in processing a vast amount of sensor data by offering fast and high-quality responses, which comprise expected results and summarized insights. Overall, the model demonstrates its potential to power a natural language interface. We hope that researchers will find these case studies inspiring to develop further.

cs.AI↗

arXiv2024

Spectroscopy and modeling of $^{171}$Yb Rydberg states for high-fidelity two-qubit gates

Highly excited Rydberg states and their interactions play an important role in quantum computing and simulation. These properties can be predicted accurately for alkali atoms with simple Rydberg level structures. However, an extension of these methods to more complex atoms such as alkaline-earth atoms has not been demonstrated or experimentally validated. Here, we present multichannel quantum defect (MQDT) models for highly excited $^{174}$Yb and $^{171}$Yb Rydberg states with $L \leq 2$. The models are developed using a combination of existing literature data and new, high-precision laser and microwave spectroscopy in an atomic beam, and validated by detailed comparison with experimentally measured Stark shifts and magnetic moments. We then use these models to compute interaction potentials between two Yb atoms, and find excellent agreement with direct measurements in an optical tweezer array. From the computed interaction potential, we identify an anomalous F\"orster resonance that likely degraded the fidelity of previous entangling gates in $^{171}$Yb using $F=3/2$ Rydberg states. We then identify a more suitable $F=1/2$ state, and achieve a state-of-the-art controlled-Z gate fidelity of $F=0.994(1)$, with the remaining error fully explained by known sources. This work establishes a solid foundation for the continued development of quantum computing, simulation and entanglement-enhanced metrology with Yb neutral atom arrays.

physics.atom-ph↗

arXiv2024

High-rate and high-fidelity modular interconnects between neutral atom quantum processors

Quantum links between physically separated modules are important for scaling many quantum computing technologies. The key metrics are the generation rate and fidelity of remote Bell pairs. In this work, we propose an experimental protocol for generating remote entanglement between neutral ytterbium atom qubits using an optical cavity. By loading a large number of atoms into a single cavity, and controlling their coupling using only local light shifts, we amortize the cost of transporting and initializing atoms over many entanglement attempts, maximizing the entanglement generation rate. A twisted ring cavity geometry suppresses many sources of error, allowing high fidelity entanglement generation. We estimate a spin-photon entanglement rate of $5 \times 10^5$ s$^{-1}$, and a Bell pair rate of $1.0\times 10^5$ s$^{-1}$, with an average fidelity near $0.999$. Furthermore, we show that the photon detection times provide a significant amount of soft information about the location of errors, which may be used to improve the logical qubit performance. This approach provides a practical path to scalable modular quantum computing using neutral ytterbium atoms.

quant-ph↗

arXiv2020

Structure-driven intercalated architecture of septuple-atomic-layer $MA_2Z_4$ family with diverse properties from semiconductor to topological insulator to Ising superconductor

Motivated by the fact that septuple-atomic-layer MnBi$_2$Te$_4$ can be structurally viewed as the combination of double-atomic-layer MnTe intercalating into quintuple-atomic-layer Bi$_2$Te$_3$, we present a general approach of constructing twelve septuple-atomic-layer $α_i$- and $β_i$-$MA_2Z_4$ monolayer family (\emph{i} = 1 to 6) by intercalating MoS$_2$-type $MZ$$_2$ monolayer into InSe-type A$_2$Z$_2$ monolayer. Besides reproducing the experimentally synthesized $α_1$-MoSi$_2$N$_4$, $α_1$-WSi$_2$N$_4$ and $β_5$-MnBi$_2$Te$_4$ monolayer materials, another 66 thermodynamically and dynamically stable $MA_2Z_4$ were predicted, which span a wide range of properties upon the number of valence electrons (VEC). $MA_2Z_4$ with the rules of 32 or 34 VEC are mostly semiconductors with direct or indirect band gap and, however, with 33 VEC are generally metal, half-metal ferromagnetism, or spin-gapless semiconductor upon whether or not an unpaired electron is spin polarized. Moreover, we propose $α_2$-WSi$_2$P$_4$ for the spin-valley polarization, $α_1$-TaSi$_2$N$_4$ for Ising superconductor and $β_2$-SrGa$_2$Se$_4$ for topological insulator.

cond-mat.mtrl-sci↗

arXiv2019

Underlying topological Dirac nodal line mechanism of anomalously large electron-phonon coupling strength on Be (0001) surface

Beryllium was recently discovered to harbor a Dirac nodal line (DNL) in its bulk phase and the DNL-induced non-trivial drumhead-like surface states (DNSSs) on its (0001) surface, rationalizing several already-existing historic puzzles [Phys. Rev. Lett., \textbf{117}, 096401 (2016)]. However, to date the underlying mechanism, as to why its (0001) surface exhibits an anomalously large electron-phonon coupling effect ($λ_{e-ph}^s$ $\approx$ 1.0), remains unresolved. Here, by means of first-principles calculations we have evidenced that the coupling of the DNSSs with the phononic states mainly contributes to its novel surface \emph{e-ph} enhancement. Besides that the experimentally observed $λ_{e-ph}^s$ and the main Eliashberg coupling function (ECF) peaks have been reproduced well, we have decomposed the ECF, $α^{2}$$F$(\emph{k},\textbf{\emph{q}};\emph{v}), and the \emph{e-ph} coupling strength $λ(\emph{k},\textbf{\emph{q}};\emph{v})$ as a function of each electron momentum (\emph{k}), each phonon momentum (\textbf{\emph{q}}) and each phonon mode ($v$), evidencing the robust connection between the DNSSs and both $α^{2}$$F$(\emph{k},\textbf{\emph{q}};\emph{v}) and $λ(\emph{k},\textbf{\emph{q}};\emph{v})$. The results reveal the strong \emph{e-ph} coupling between the DNSSs and the phonon modes, which contributes over 80$\%$ of the $λ_{e-ph}^s$ coefficient on the Be (0001) surface. It highlights that the anomalously large \emph{e-ph} coefficient on the Be (0001) surface can be attributed to the presence of its DNL-induced DNSSs, clarifying the long-term debated mechanism.

cond-mat.mtrl-sci↗

arXiv2018

Phononic Weyl Nodal Straight Lines in High-Temperature Superconductor MgB$_2$

Based on first-principles calculations, we predict that the superconducting MgB$_2$ with a AlB$_2$-type centrosymmetric lattice host the so-called phononic topological Weyl nodal lines (PTWNLs) on its bulk phonon spectrum. These PTWNLs can be viewed as countless Weyl points (WPs) closely aligned along the straight lines in the $-$H-K-H direction within the three-dimensional Brillouin zone (BZ). Their topological non-trivial natures are confirmed by the calculated Berry curvature distributions on the planes perpendicular to these lines. These lines are highly unique, because they exactly locate at the high-symmetry boundary of the BZ protected by the mirror symmetry and, simultaneously, straightly transverse the whole BZ, in different from known classifications including nodal rings, nodal chains or nets, and nodal loops. On the (10$\bar{1}$0) crystal surface, the PTWNLs-induced drumhead-like non-trivial surface states appear within the rectangular area confined by the projected lines of the PTWNLs with opposite chirality. Moreover, when the mirror symmetry is broken, the double-degenerate PTWNLs are further lifted to form a pair WPs with opposite chirality. Our results pave the ways for future experimental study on topological phonons on MgB$_2$ and highlights similar results in a series of isostructural AlB$_2$-type metallic diborides.

cond-mat.mtrl-sci↗

arXiv2017

Three-component bosons in TiS, ZrSe and HfTe

Topological semimetals with several types of three-dimensional (3D) fermion of electrons, such as Dirac fermions, Weyl fermions, Dirac nodal lines and triply degenerate nodal points have been theoretically predicted and then experimentally discovered in the electronic structures of a series of solid crystals. In analogy of various typical fermions, topological mechanical states with two type of bosons, Dirac and Weyl bosons, were also experimentally reported in some macroscopic systems of kHz frequency and with a type of doubly-Weyl phonons in atomic vibrational framework of THz frequency of solid crystal was also recently predicted. However, to date no triply degenerate nodal point of phonon beyond the conventional Dirac, Weyl and doubly-Weyl phonons has been reported. Here, through first-principles calculations, we have reported on the prediction that the WC-type TiS, ZrSe, and HfTe commonly host the unique triply degenerate nodal point of phonon in THz frequency due to the occurrence of the phonon band inversion between the doubly degenerate planar vibrational mode and the singlet vertical vibrational mode at the boundary A point of the bulk Brillouin zone. Quasiparticle excitations near this triply degenerate nodal point of phonons are three-component bosons, different from the known classifications. The underlying mechanism can be attributed to the leading role of the comparable atomic masses of constituent elements in compounds in competition with the interatomic interaction. Additionally, the electronic structures in their bulk crystals exhibit the coexisted triply degenerate nodal point and Weyl fermions. The novel coexistence of three-component bosons, three-component fermions and Weyl fermions in these materials thus suggest an enriched platform for studying the interplay between different types of fermions and bosons.

cond-mat.mtrl-sci↗

arXiv2017

Topological nodal line states and a potential catalyst of hydrogen evolution in the TiSi family

Topological nodal line (DNL) semimetals, formed by a closed loop of the inverted bands in the bulk, result in the nearly flat drumhead-like surface states with a high electronic density near the Fermi level. The high catalytic active sites associated with the high electronic densities, the good carrier mobility, and the proper thermodynamic stabilities with $ΔG_{H^*}$$\approx$0 are currently the prerequisites to seek the alternative candidates to precious platinum for catalyzing electrochemical hydrogen (HER) production from water. Within this context, it is natural to consider whether or not the DNLs are a good candidate for the HER because its non-trivial surface states provide a robust platform to activate possibly chemical reactions. Here, through first-principles calculations we reported on a new DNL TiSi-type family with a closed Dirac nodal line consisting of the linear band crossings in the $k_y$ = 0 plane. The hydrogen adsorption on the (010) and (110) surfaces yields the $ΔG_{H^*}$ to be almost zero. The topological charge carries have been revealed to participate in this HER. The results are highlighting that TiSi not only is a promising catalyst for the HER but also paves a new routine to design topological quantum catalyst utilizing the topological DNL-induced surface bands as active sites, rather than edge sites-, vacancy-, dopant-, strain-, or heterostructure-created active sites.

cond-mat.mtrl-sci↗

arXiv2016

Dirac node lines in pure alkali earth metals

Beryllium is a simple alkali earth metal, but has been the target of intensive studies for decades because of its unusual electron behaviors at surfaces. Puzzling aspects include (i) severe deviations from the description of the nearly free electron picture, (ii) anomalously large electron-phonon coupling effect, and (iii) giant Friedal oscillations. The underlying origins for such anomalous surface electron behaviors have been under active debate, but with no consensus. Here, by means of first-principle calculations, we discover that this pure metal system, surprisingly, harbors the Dirac node line (DNL) that in turn helps to rationalize many of the existing puzzles. The DNL is featured by a closed line consisting of linear band crossings and its induced topological surface band agrees well with previous photoemission spectroscopy observation on Be (0001) surface. We further reveal that each of the elemental alakali earth metals of Mg, Ca, and Sr also harbors the DNL, and speculate that the fascinating topological property of DNL might naturally exist in other elemental metals as well.

cond-mat.mtrl-sci↗

arXiv2015

Combined Fast Reversible Liquid-like Elastic Deformation with Topological Phase Transition in Na$_3$Bi

By means of first-principles calculations, we identified the structural phase transition of Na$_3$Bi from hexagonal ground state to cubic $cF$16 phase above 0.8 GPa, in agreement with the experimental findings. Upon the releasing of pressure, \emph{cF}16 phase of Na$_3$Bi is mechanically stable at ambient condition. The calculations revealed that the $cF$16 phase is topological semimetal, in similarity to well-known HgTe and it even exhibits an unusually low $C^\prime$ modulus (only about 1.9 GPa) and a huge anisotropy, $A^u$ of as high as 11, the third highest value among all known cubic crystals in their elastic behaviors. These facts render \emph{cF}16-type Na$_3$Bi very soft with a liquid-like elastic deformation in the (110)$<$1$\overline{1}$0$>$ slip system. Importantly, as accompanied with this deformation, Na$_3$Bi shows a topological phase transition from a topological semimetal state at its strain-free cubic phase to a topological insulating state at its distorted phase. Because the $C^\prime$ elastic deformation almost costs no energy in a reversible and liquid-like soft manner, \emph{cF}16-type Na$_3$Bi would potentially provide a fast on/off switching way between topological insulator and topological semimetal, which would be beneficial to the quantum electronic devices for practical applications.

cond-mat.mtrl-sci↗

arXiv2014

Topological Metal of NaBi with Ultralow Lattice Thermal Conductivity and Electron-phonon Superconductivity

By means of first-principles and \emph{ab initio} tight-binding calculations, we found that the compound of NaBi is a three-dimensional non-trivial topological metal. Its topological feature can be confirmed by the presence of band inversion, the derived effective Z$_2$ invariant and the non-trivial surface states with the presence of Dirac cones. Interestingly, our calculations further demonstrated that NaBi exhibits the uniquely combined properties between the electron-phonon coupling superconductivity in nice agreement with recent experimental measurements and the obviously anisotropic but extremely low thermal conductivity. The spin-orbit coupling effects greatly affect those properties. NaBi may provide a rich platform to study the relationship among metal, topology, superconductivity and thermal conductivity.

cond-mat.mtrl-sci↗

arXiv2014

Effects of dilute substitutional solutes on carbon in $α$-Fe: interactions and associated carbon diffusion from first-principles calculations

By means of first-principles calculations coupled with the kinetic Monte Carlo simulations, we have systematically investigated the effects of dilute substitutional solutes on the behaviors of carbon in $α$-Fe. Our results uncover that: ($i$) Without the Fe vacancy the interactions between most solutes and carbon are repulsive due to the strain relief, whereas Mn has a weak attractive interaction with its nearest-neighbor carbon due to the local ferromagnetic coupling effect. ($ii$) The presence of the Fe vacancy results in attractive interactions of all the solutes with carbon. In particular, the Mn-vacancy pair shows an exceptionally large binding energy of -0.81 eV with carbon. ($iii$) The alloying addition significantly impacts the atomic-scale concentration distributions and chemical potential of carbon in the Fe matrix. Among them, Mn and Cr increase the carbon chemical potential whereas Al and Si reduce it. ($iv$) Within the dilute scale of the alloying solution, the solute concentration and temperature dependent carbon diffusivities demonstrate that Mn has a little impact on the carbon diffusion whereas Cr (Al or Si) remarkably retards the carbon diffusion. Our results provide certain implication for better understanding the experimental observations related with the carbon solubility limit, carbon micro-segregation and carbide precipitations in the ferritic steels.

cond-mat.mtrl-sci↗

arXiv2014

The three-dimensional topological Dirac semimetal Na$_3$Bi: the ground state phase

By means of first-principles calculations, we found that the early characterized three-dimensional topological bulk Dirac semimetal of the $P$6$_3$/$mmc$ Na$_3$Bi is dynamically unstable at the ground state due to the presence of the large imaginary phonon frequencies around the $K$ point. Alternatively, our calculations suggest a new ground state phase which crystalizes in the $P$$\overline3$$c$1 structure with a buckled graphite-like Na/Bi sheets, which is both energetically and dynamically more stable. Moreover, the calculations also uncovered that the $P$$\overline3$$c$1 phase at the ground state is also a topological 3D Dirac semimetal, being exactly the same as the electronic states of the metastable $P$6$_3$/$mmc$ phase.

cond-mat.mtrl-sci↗

arXiv2013

A Unified Mechanism for Hydrogen Trapping at Metal Vacancies

Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice defects, including vacancies, dislocations, grain boundaries, etc, plays a crucial role in determining the properties of these materials. Here, through first-principles simulations, we propose a unified mechanism involving charge transfer induced strain destabilization to understand H segregation behavior at vacancies. We discover that H prefers to occupy interstitials with high pre-existing charge densities and the availability of such interstitials sets the limit on H trapping capacity at a vacancy. Once the maximum H capacity is reached, the dominant charge donors switch from the nearest-neighbor (NN) to the next-nearest-neighbor (NNN) metal atoms. Accompanying with this long-range charge transfer, a significant reorganization energy would occur, leading to instability of the H-vacancy complex. The physical picture unveiled here appears universal across the BCC series and is believed to be relevant to other metals/defects as well. The insight gained from this study is expected to have important implications for the design of H storage and H-resistant materials.

cond-mat.mtrl-sci↗

arXiv2013

Interstitial-Boron Solution Strengthened WB$_{3+x}$

By means of variable-composition evolutionary algorithm coupled with density functional theory and in combination with aberration-corrected high-resolution transmission electron microscopy experiments, we have studied and characterized the composition, structure and hardness properties of WB$_{3+x}$ ($x$ $<$ 0.5). We provide robust evidence for the occurrence of stoichiometric WB$_3$ and non-stoichiometric WB$_{3+x}$ both crystallizing in the metastable $hP$16 ($P6_3/mmc$) structure. No signs for the formation of the highly debated WB$_4$ (both $hP$20 and $hP$10) phases were found. Our results rationalize the seemingly contradictory high-pressure experimental findings and suggest that the interstitial boron atom is located in the tungsten layer and vertically interconnect with four boron atoms, thus forming a typical three-center boron net with the upper and lower boron layers in a three-dimensional covalent network, which thereby strengthen the hardness.

cond-mat.mtrl-sci↗

arXiv2013

Rock-salt SnS and SnSe: Native Topological Crystalline Insulators

Unlike time-reversal topological insulators, surface metallic states with Dirac cone dispersion in the recently discovered topological crystalline insulators (TCIs) are protected by crystal symmetry. To date, TCI behaviors have been observed in SnTe and the related alloys Pb$_{1-x}$Sn$_{x}$Se/Te, which incorporate heavy elements with large spin-orbit coupling (SOC). Here, by combining first-principles and {\it ab initio} tight-binding calculations, we report the formation of a TCI in the relatively lighter rock-salt SnS and SnSe. This TCI is characterized by an even number of Dirac cones at the high-symmetry (001), (110) and (111) surfaces, which are protected by the reflection symmetry with respect to the ($\bar{1}$10) mirror plane. We find that both SnS and SnSe have an intrinsically inverted band structure and the SOC is necessary only to open the bulk band gap. The bulk band gap evolution upon volume expansion reveals a topological transition from an ambient pressure TCI to a topologically trivial insulator. Our results indicate that the SOC alone is not sufficient to drive the topological transition.

cond-mat.mtrl-sci↗