arXiv subjects

Jian-Xin Zhu

Publications and source records attributed to Jian-Xin Zhu.

At least 73 records · Page 4Linked to original sources

arXiv2022

An ab initio study of electron-hole pairs in a correlated van der Waals antiferromagnet: NiPS$_3$

The recently discovered two-dimensional (2D) van der Waals magnet NiPS$_3$ provides a new route to examine many-body quasiparticles under 2D confinement. Excitons are of particular interest due to their strong coupling to the magnetic ground state in this material. Here, by using a first-principles based approach, we find bright excitons between 1.4 eV to 1.7 eV, similar to the sharp coherent and band edge excitons experimentally observed. Our analysis shows that each exciton in NiPS$_3$ is composed of a combination of $d$-$d$ and charge-transfer character, where the relative ratio of each pairing configuration changes with exciton energy. Finally, the wave function of the electrons and holes is revealed to be spatially separated, with electrons and holes residing on different magnetic sublattices. This suggests a microscopic origin of the observed strong magneto-exciton coupling.

cond-mat.str-el↗

arXiv2022

Identifying Topological Superconductivity in 2D Transition-Metal Dichalcogenides

We study the superconducting pairing instabilities and gap functions for prototypical two-dimensional (2D) transition-metal dichalcogenides (TMDCs) WS$_2$, MoTe$_2$, and MoS$_2$ in the 2H phase under both hole and electron doping at 10 K. Our first-principles quantum many-body Green's function approach allows us to treat the full $d$ and $p$ manifold of orbitals with strong spin-orbit coupling, yielding pairing predictions with material specific detail. The resulting gap functions exhibit a variety of mixed-parity superconducting states, including $s$, $p$, $d$, $f$, $d\pm id$, and $p\pm ip$ pairing modes. In particular, we predict 3% and 4% hole-doped WS$_2$ to be a chiral $p\pm ip$ topological superconductor. For 1% hole-doped MoS$_2$, we find a competition between three doubly degenerate chiral and non-chiral instabilities. Overall, the relative pairing strengths are found to follow the Fermi surface topology, due to nesting between the Fermi surface sheets. Finally, we discuss our predictions in relation to available experimental data and classify the topology of the predicted superconducting pairing symmetries.

cond-mat.supr-con↗

arXiv2022

Competing Incommensurate Spin Fluctuations and Magnetic Excitations in Infinite-Layer Nickelate Superconductors

The recently discovered infinite-layer nickelates show great promise in helping to disentangle the various cooperative mechanisms responsible for high-temperature superconductivity. However, lack of antiferromagnetic order in the pristine nickelates presents a challenge for connecting the physics of the cuprates and nickelates. Here, by using a quantum many-body Green's function-based approach to treat the electronic and magnetic structures, we unveil the presence of many two- and three-dimensional magnetic stripe instabilities that are shown to persist across the phase diagram of LaNiO$_2$. Our analysis indicates that the magnetic properties of the infinite-layer nickelates are closer to those of the doped cuprates which host inhomogeneous ground states rather than the undoped cuprates. The computed magnon spectrum in LaNiO$_2$ is found to contain an admixture of contributions from localized and itinerant carriers. The theoretically obtained magnon dispersion is in accord with the results of the corresponding RIXS experiments. Our study gives insight into the origin of inhomogeneity in the infinite-layer nickelates and their relationship with the cuprates.

cond-mat.str-el↗

arXiv2022

Asymmetric magnetic proximity interactions in MoSe$_{2}$/CrBr$_{3}$ van der Waals heterostructures

Magnetic proximity interactions (MPIs) between atomically-thin semiconductors and two-dimensional magnets provide a means to manipulate spin and valley degrees of freedom in nonmagnetic monolayers, without the use of applied magnetic fields. In such van der Waals (vdW) heterostructures, MPIs originate in the nanometer-scale coupling between the spin-dependent electronic wavefunctions in the two materials, and typically their overall effect is regarded as an effective magnetic field acting on the semiconductor monolayer. Here we demonstrate that this picture, while appealing, is incomplete: The effects of MPIs in vdW heterostructures can be markedly asymmetric, in contrast to that from an applied magnetic field. Valley-resolved optical reflection spectroscopy of MoSe$_{2}$/CrBr$_{3}$ vdW structures reveals strikingly different energy shifts in the $K$ and $K'$ valleys of the MoSe$_2$, due to ferromagnetism in the CrBr$_3$ layer. Strong asymmetry is observed at both the A- and B-exciton resonances. Density-functional calculations indicate that valley-asymmetric MPIs depend sensitively on the spin-dependent hybridization of overlapping bands, and as such are likely a general feature of such hybrid vdW structures. These studies suggest routes to selectively control \textit{specific} spin and valley states in monolayer semiconductors.

cond-mat.mes-hall↗

arXiv2022

Exploring two-dimensional van der Waals heavy-fermion material: Data mining theoretical approach

The discovery of two-dimensional (2D) van der Waals (vdW) materials often provides interesting playgrounds to explore novel phenomena. One of the missing components in 2D vdW materials is the intrinsic heavy-fermion systems, which can provide an additional degree of freedom to study quantum critical point (QCP), unconventional superconductivity, and emergent phenomena in vdW heterostructures. Here, we investigate 2D vdW heavy-fermion candidates through the database of experimentally known compounds based on dynamical mean-field theory calculation combined with density functional theory (DFT+DMFT). We have found that the Kondo resonance state of CeSiI does not change upon exfoliation and can be easily controlled by strain and surface doping. Our result indicates that CeSiI is an ideal 2D vdW heavy-fermion material and the quantum critical point can be identified by external perturbations.

cond-mat.str-el↗

arXiv2022

Thermodynamic and electrical transport properties of UTe$_2$ under uniaxial stress

Despite intense experimental efforts, the nature of the unconventional superconducting order parameter of UTe$_2$ remains elusive. This puzzle stems from different reported numbers of superconducting transitions at ambient pressure, as well as a complex pressure-temperature phase diagram. To bring new insights into the superconducting properties of UTe$_2$, we measured the heat capacity and electrical resistivity of single crystals under compressive uniaxial stress $σ$ applied along different crystallographic directions. We find that the critical temperature $T_{\rm c}$ of the single observed bulk superconducting transition decreases with $σ$ along $[100]$ and $[110]$ but increases with $σ$ along $[001]$. Aside from its effect on $T_{\rm c}$, we notice that $c$-axis stress leads to a significant piezoresistivity, which we associate with the shift of the zero-pressure resistivity peak at $T^\star \approx 15\, \rm K$ to lower temperatures under stress. Finally, we show that an in-plane shear stress $σ_{xy}$ does not induce any observable splitting of the superconducting transition over a stress range of $σ_{xy}\approx 0.17 \, \rm GPa$. This result suggests that the superconducting order parameter of UTe$_2$ may be single-component at ambient pressure.

cond-mat.supr-con↗

arXiv2022

Spin-polarized imaging of strongly interacting fermions in the ferrimagnetic state of Weyl candidate CeBi

CeBi has an intricate magnetic phase diagram whose fully-polarized state has recently been suggested as a Weyl semimetal, though the role of $f$ states in promoting strong interactions has remained elusive. Here we focus on the less-studied, but also time-reversal symmetry-breaking ferrimagnetic phase of CeBi, where our density functional theory (DFT) calculations predict additional Weyl nodes near the Fermi level $E_\mathrm{F}$. We use spin-polarized scanning tunneling microscopy and spectroscopy to image the surface ferrimagnetic order on the itinerant Bi $p$ states, indicating their orbital hybridization with localized Ce $f$ states. We observe suppression of this spin-polarized signature at $E_\mathrm{F}$, coincident with a Fano line shape in the conductance spectra, suggesting the Bi $p$ states partially Kondo screen the $f$ magnetic moments, and this $p-f$ hybridization causes strong Fermi-level band renormalization. The $p$ band flattening is supported by our quasiparticle interference (QPI) measurements, which also show band splitting in agreement with DFT, painting a consistent picture of a strongly interacting magnetic Weyl semimetal.

cond-mat.str-el↗

arXiv2022

Orbital-selective Mott phase as a dehybridization fixed point

Studies on the iron-based superconductors and related strongly correlated systems have focused attention on bad-metal normal state in proximity to antiferromagnetic order. An orbital-selective Mott phase (OSMP) has been extensively discussed as anchoring the orbital-selective correlation phenomena in this regime. Motivated by recent experiments, we advance the notion that an OSMP is synonymous to correlation-driven dehybridization. This idea is developed in terms of a competition between inter-orbital hopping and dynamical spatial spin correlations. Within effective models that arise from extended dynamical mean-field theory (EDMFT), and using a combination of continuous-time quantum Monte Carlo and analytical methods, we show how the OSMP emerges as a stable dehybridization fixed point. Concomitantly, the stability of the OSMP is demonstrated. Connections of this mechanism with partial localization-delocalization transition in other strongly correlated metals are discussed.

cond-mat.str-el↗

arXiv2022

Electron correlations and charge density wave in the topological kagome metal FeGe

Charge order in kagome metals is of extensive current interest. Recently, a charge density wave was discovered in the magnetic binary kagome metal FeGe. In analogy to its predecessor, the non-magnetic $A$V$_3$Sb$_5$ ($A$=K, Cs, Rb), the in-plane ordering occurs at the $M$ point. In contrast, however, the system manifestly shows effects of substantial correlations. Here we identify the topological bands crossing the Fermi energy (E$_F$) in FeGe and characterize the correlation-induced renormalization of these bands. We then derive a charge order from an effective model comprising topological kagome `flat' bands in the presence of a magnetic order. We demonstrate edge states as well as excess out-of-plane magnetic moment associated with the charge order; both are fingerprints of non-trivial band topology and consistent with recent experimental observations. Our results point to FeGe as an ideal platform to realize and elucidate correlated topological physics.

cond-mat.str-el↗

arXiv2022

Pressure-induced concomitant topological and metal-insulator quantum phase transitions in Ce$_3$Pd$_3$Bi$_4$

The electronic property and magnetic susceptibility of Ce$_3$Pd$_3$Bi$_4$ were systemically investigated from 18 K to 290 K for varying values of cell-volume using dynamic mean-field theory coupled with density functional theory. By extrapolating to zero temperature, the ground state of Ce$_3$Pd$_3$Bi$_4$ at ambient pressure is found to be a correlated semimetal due to insufficient hybridization. Upon applying pressure, the hybridization strength increases and a crossover to Kondo insulator is observed at finite temperatures. The characteristic temperature signaling the formation of Kondo singlet, as well as the characteristic temperature associated with $f$-electron delocalization-localization change, simultaneously vanishes around a critical volume of 0.992$V_0$, suggesting that such metal-insulator transition is possibly associated with a quantum critical point. Finally, the Wilson's loop calculations indicate that the Kondo insulating side is topologically trivial, thus a topological transition also occurs across the quantum critical point.

cond-mat.str-el↗

arXiv2021

Multiorbital spin-triplet pairing and spin resonance in the heavy-fermion superconductor $\mathrm{UTe_2}$

The heavy-fermion system $\mathrm{UTe_2}$ is a candidate for spin-triplet superconductivity, which is of considerable interest to quantum engineering. Among the outstanding issues is the nature of the pairing state. A recent surprising discovery is the observation of a resonance in the spin excitation spectrum at an antiferromagnetic wavevector [C. Duan {\it et al.}, Nature \textbf{600}, 636 (2021)], which stands in apparent contrast to the ferromagnetic nature of the interactions expected in this system. We show how the puzzle can be resolved by a multiorbital spin-triplet pairing constructed from local degrees of freedom. Because it does not commute with the kinetic part of the Hamiltonian, the pairing contains both intra- and inter-band terms in the band basis. We demonstrate that the intraband pairing component naturally yields a spin resonance at the antiferromagnetic wavevector. Our work illustrates how orbital degrees of freedom can enrich the nature and properties of spin-triplet superconductivity of strongly-correlated quantum materials.

cond-mat.supr-con↗

arXiv2021

DFT+DMFT study of dopant effect in a heavy fermion compound CeCoIn5

We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermionCeCoIn5using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization between Ce-4fand conduction electrons is introduced to impose the inequivalent Ce atoms with respect to the dopant. From the DFT to the DFT+DMFT results, we demonstrate a variation of the hybridization strength depending on the hole or electron doping. A drastic asymmetric mass renormalization could be reproduced in the DFT+DMFT calculation. Finally, the calculated coherence temperature reflects the different development of the heavy quasiparticle states, depending on the dopant.

cond-mat.str-el↗

arXiv2021

Ultrafast Optical Control of Magnetic Order and Fermi Surface Topology at a Quantum Critical Point

Designing material properties on demand has important implications to potential future technological applications. While theoretically it is always possible to tune various intrinsic energy scales, there are fundamental limitations to this approach in experiment. In recent years, ultrafast spectroscopy has evolved as a promising tool to use light to dynamically induce non-trivial electronic states of matter. Here we theoretically investigate light pulse driven dynamics in a Kondo system close to quantum criticality. We show, that light can dehybridize the local Kondo screening and induce magnetic order out of a previously paramagnetic state. We demonstrate that, depending on the laser pulse field parameters, it is possible to deconfine the Kondo singlet and thereby induce second order phase transition to a dynamically ordered state, as well as a dynamic Lifshitz transition that changes the Fermi surface topology from hole- to electron-like.

cond-mat.str-el↗

arXiv2021

Topological superconducting domain walls in magnetic Weyl semimetals

Recent experimental breakthrough in magnetic Weyl semimetals have inspired exploration on the novel effects of various magnetic structures in these materials. Here we focus on a domain wall structure which connects two uniform domains with different magnetization directions. We study the topological superconducting state in presence of an s-wave superconducting pairing potential. By tuning the chemical potential, we can reach a topological state, where a chiral Majorana mode or zero-energy Majorana bound state is localized at the edges of the domain walls. This property allows a convenient braiding operation of Majorana modes by controlling the dynamics of domain walls.

cond-mat.supr-con↗

arXiv2021

Gapless Higgs Mode in the Fulde-Ferrell-Larkin-Ovchinnikov State of a Superconductor

The Higgs mode associated with amplitude fluctuations of the superconducting gap in uniform superconductors usually is heavy, which makes its excitation and detection difficult. We report on the existence of a gapless Higgs mode in the Fulde-Ferrell-Larkin-Ovchinnikov states. This feature is originated from the Goldstone mode associated with the translation symmetry breaking. The existence of the gapless Higgs mode is demonstrated by using both a phenomenological model and microscopic Bardeen-Cooper-Schrieffer (BCS) theory. The gapless Higgs mode can avoid the decay into other low energy excitations, which renders it stable and detectable.

cond-mat.supr-con↗

arXiv2021

Digital Quantum Simulation of Non-Equilibrium Quantum Many-Body Systems

Digital quantum simulation uses the capabilities of quantum computers to determine the dynamics of quantum systems, which are beyond the computability of modern classical computers. A notoriously challenging task in this field is the description of non-equilibrium dynamics in quantum many-body systems. Here we use the IBM quantum computers to simulate the non-equilibrium dynamics of few spin and fermionic systems. Our results reveal, that with a combination of error mitigation, noise extrapolation and optimized initial state preparation, one can tackle the most important drawbacks of modern quantum devices. The systems we simulate demonstrate the potential for large scale quantum simulations of light-matter interactions in the near future.

quant-ph↗

arXiv2021

Dynamically induced magnetism in KTaO$_3$

Dynamical multiferroicity features entangled dynamic orders: fluctuating electric dipoles induce magnetization. Hence, the material with paraelectric fluctuations can develop magnetic signatures if dynamically driven. We identify the paraelectric KTaO$_3$ (KTO) as a prime candidate for the observation of the dynamical multiferroicity. We show that when a KTO sample is exposed to a circularly polarized laser pulse, the dynamically induced ionic magnetic moments are of the order of 5\% of the nuclear magneton per unit cell. We determine the phonon spectrum using ab initio methods and identify T$_{1u}$ as relevant soft phonon modes that couple to the external field and induce magnetic polarization. We also predict a corresponding electron effect for the dynamically induced magnetic moment which is enhanced by several orders of magnitude due to the significant mass difference between electron and ionic nucleus.

cond-mat.mtrl-sci↗

arXiv2021

Orbital-selective correlations and renormalized electronic structure in LiFeAs

Multiorbital models are important to both the correlation physics and topological behavior of quantum materials. LiFeAs is a prototype iron pnictide suitable for indepth investigation of this issue. Its electronic structure is strikingly different from the prediction of the noninteracting description. Here, a multiorbital Hubbard model for this compound is studied using a $U(1)$ slave spin theory. We demonstrate a new mechanism for a large change in the size of the Fermi surface, namely, orbital selectivity of the energy-level renormalization cooperating with its counterpart in the quasiparticle spectral weight. Using this effect, we show how the dominating features of the electronic structure in LiFeAs are understood in terms of the local correlations alone. Our results reveal a remarkable degree of universality out of the seemingly complex multiorbital building blocks across a broad range of strongly correlated superconductors.

cond-mat.supr-con↗