Searcharxiv⌕ Search

arXiv subjects

Changming Yue

Publications and source records attributed to Changming Yue.

33 records · Page 2Linked to original sources

Twisted nodal wires and three-dimensional quantum spin Hall effect in distorted square-net compounds

Recently, square-net materials have attracted lots of attention for the Dirac semimetal phase with negligible spin-orbit coupling (SOC) gap, e.g. ZrSiS/LaSbTe and CaMnSb$_2$. In this paper, we demonstrate that the Jahn-Teller effect enlarges the nontrivial SOC gap in the distorted structure, e.g. LaAsS and SrZnSb$_2$. Its distorted $X$ square-net layer ($X=$ P, As, Sb, Bi) resembles a quantum spin Hall (QSH) insulator. Since these QSH layers are simply stacked in the $\hat{x}$ direction and weakly coupled, three-dimensional QSH effect can be expected in these distorted materials, such as insulating compounds CeAs$_{1+x}$Se$_{1-y}$ and EuCdSb$_2$. Our detailed calculations show that it hosts two twisted nodal wires without SOC [each consists of two noncontractible time-reversal symmetry- and inversion symmetry-protected nodal lines touching at a fourfold degenerate point], while with SOC it becomes a topological crystalline insulator with symmetry indicators $(000; 2)$ and mirror Chern numbers $(0, 0)$. The nontrivial band topology is characterized by a generalized spin Chern number $C_{s+}=2$ when there is a gap between two sets of $\hat{s}_{x}$ eigenvalues. The nontrivial topology of these materials can be well reproduced by our tight-binding model and the calculated spin Hall conductivity is quantized to $σ^{x}_{yz} = (\frac{\hbar}{e})\frac{G_xe^2}{πh}$ with $G_x$ a reciprocal lattice vector.

cond-mat.mtrl-sci↗

Field-induced ultrafast modulation of Rashba coupling at room temperature in ferroelectric $α$-GeTe(111)

Rashba materials have appeared as an ideal playground for spin-to-charge conversion in prototype spintronics devices. Among them, $α$-GeTe(111) is a non-centrosymmetric ferroelectric (FE) semiconductor for which a strong spin-orbit interaction gives rise to giant Rashba coupling. Its room temperature ferroelectricity was recently demonstrated as a route towards a new type of highly energy-efficient non-volatile memory device based on switchable polarization. Currently based on the application of an electric field, the writing and reading processes could be outperformed by the use of femtosecond (fs) light pulses requiring exploration of the possible control of ferroelectricity on this timescale. Here, we probe the room temperature transient dynamics of the electronic band structure of $α$-GeTe(111) using time and angle-resolved photoemission spectroscopy (tr-ARPES). Our experiments reveal an ultrafast modulation of the Rashba coupling mediated on the fs timescale by a surface photovoltage (SPV), namely an increase corresponding to a 13 % enhancement of the lattice distortion. This opens the route for the control of the FE polarization in $α$-GeTe(111) and FE semiconducting materials in quantum heterostructures.

cond-mat.mtrl-sci↗

Topological states and topological phase transition in Cu2SnS3 and Cu2SnSe3

Based on the first-principles calculations within local density approximation and model analysis, we propose that the iso-structural compounds Cu2SnS3 and Cu2SnSe3 are both the simplest nodal line semimetals with only one nodal line in their crystal momentum space when spin-orbit coupling (SOC) is ignored. The including of SOC drives Cu2SnS3 into a Weyl semimetal (WSM) state with only two pairs of Weyl nodes, the minimum number required for WSM with time reversal symmetry. In contrast, SOC leads Cu2SnSe3 to strong topological insulator (TI) state. This difference can be well understood as there is a topological phase transition (TPT). In it, the Weyl nodes are driven by tunable SOC and annihilate in a mirror plane, resulting in a TI. This TPT, together with the evolution of Weyl nodes, the changing of mirror Chern numbers of mirror plane and the Z2 indices protected by time-reversal symmetry has been demonstrated by the calculation of Cu2SnS3-xSex within virtual crystal approximation and an effective k $\cdot$ p model analysis. Though our first-principles calculations have overestimated the topological states in both compounds, we believe that the theoretical demonstration of controlling TPT and evolution of Weyl nodes will stimulate further efforts in exploring them.

cond-mat.mtrl-sci↗

The evolution of Weyl nodes in Ni doped thallium niobate pyrochlore Tl$_{2-x}$Ni$_x$Nb$_2$O$_7$

Magnetic Weyl semimetal (WSM) is of great importance both for fundamental physics and potential applications due to its spontaneous magnetism, robust band topology, and enhanced Berry curvature. It possesses many unique quantum effects, including large intrinsic anomalous Hall effect, Fermi arcs, and chiral anomaly. In this work, using ab initio calculations, we propose that Ni doped pyrochlore Tl$_2$Nb$_2$O$_7$ is a magnetic WSM caused by exchange field splitting on bands around its quadratic band crossing point. The exchange field tuned by Ni 3d on-site Coulomb interaction parameter $U$ drives the evolution of Weyl nodes and the resulting topological phase transition. Since Weyl nodes can exist at generic point in Brillouin zone and are hard to be exactly identified, the creation and annihilation of them, i.e., the change in their number, chirality and distribution, have been consistently confirmed with a combined theoretical approach, which employs parity criterion, symmetry indicator analysis and the Wilson loop of Wannier center. We find that Weyl nodes remain in a quite large range of $U$ and are close to Fermi level, which makes the experimental observation very possible. We think this method and our proposal of magnetic WSM will be useful in finding more WSMs and adding our understanding on the topological phase transition.

cond-mat.mtrl-sci↗

Pairing enhanced by local orbital fluctuations in a model for monolayer FeSe

The pairing mechanism in different classes of correlated materials, including iron based superconductors, is still under debate. For FeSe monolayers, uniform nematic fluctuations have been shown in a lattice Monte Carlo study to play a potentially important role. Here, using dynamical mean field theory calculations for the same model system, we obtain a similar phase diagram and provide an alternative interpretation of the superconductivity in terms of local orbital fluctuations and phase rigidity. Our study clarifies the relation between the superconducting order parameter, superfluid stiffness and orbital fluctuations, and provides a link between the spin/orbital freezing theory of unconventional superconductivity and theoretical works considering the role of nematic fluctuations.

cond-mat.supr-con↗

Unconventional Pairing from Local Orbital Fluctuations in Strongly Correlated A$_3$C$_{60}$

The pairing mechanism in A$_3$C$_{60}$ is investigated by studying the properties of a three-orbital Hubbard model with antiferromagnetic Hund coupling in the normal and superconducting phase. Local orbital fluctuations are shown to be substantially enhanced in the superconducting state, with a fluctuation energy scale that matches the low-energy peak in the spectral weight of the order parameter. Our results demonstrate that local orbital fluctuations provide the pairing glue in strongly correlated fulleride superconductors and support the spin/orbital freezing theory of unconventional superconductivity. They are also consistent with the experimentally observed universal relation between the gap energy and local susceptibility in a broad range of unconventional superconductors.

cond-mat.str-el↗

Entropy and electronic orders of the three-orbital Hubbard model with antiferromagnetic Hund coupling

An antiferromagnetic Hund coupling in multiorbital Hubbard systems induces orbital freezing and an associated superconducting instability, as well as unique composite orders in the case of an odd number of orbitals. While the rich phase diagram of the half-filled three-orbital model has recently been explored in detail, the properties of the doped system remain to be clarified. Here, we complement the previous studies by computing the entropy of the half-filled model, which exhibits an increase in the orbital-frozen region, and a suppression in the composite ordered phase. The doping dependent phase diagram shows that the composite ordered state can be stabilized in the doped Mott regime, if conventional electronic orders are suppressed by frustration. While antiferro orbital order dominates the filling range $2\lesssim n \le 3$, and ferro orbital order the strongly interacting region for $1\lesssim n < 2$, we find superconductivity with a remarkably high $T_c$ around $n=1.5$ (quarter filling). Also in the doped system, there is a close connection between the orbital freezing crossover and superconductivity.

cond-mat.str-el↗

Entropy and specific heat of the infinite-dimensional three-orbital Hubbard model

The Hund coupling in multiorbital Hubbard systems induces spin freezing and associated Hund metal behavior. Using dynamical mean field theory, we explore the effect of local moment formation, spin and charge excitations on the entropy and specific heat of the three-orbital model. In particular, we demonstrate a substantial enhancement of the entropy in the spin-frozen metal phase at low temperatures, and peaks in the specific heat associated with the activation of spin and charge fluctuations at high temperature. We also clarify how these temperature scales depend on the interaction parameters and filling.

cond-mat.str-el↗

Topological Crystalline Insulators with $C_2$ Rotation Anomaly

Based on first-principles calculations and symmetry-based indicator analysis, we find a class of topological crystalline insulators (TCIs) with $C_2$ rotation anomaly in a family of Zintl compounds, including $\mathrm{Ba}_{3}\mathrm{Cd}_{2}\mathrm{As}_{4}$, $\mathrm{Ba}_{3}\mathrm{Zn}_{2}\mathrm{As}_{4}$ and $\mathrm{Ba}_{3}\mathrm{Cd}_{2}\mathrm{Sb}_{4}$. The nontrivial band topology protected by coexistence of $C_2$ rotation symmetry and time-reversal symmetry $T$ leads to two surface Dirac cones at generic momenta on both top and bottom surfaces perpendicular to the rotation axis. In addition, ($d-2$)-dimensional helical hinge states are also protected along the hinge formed by two side surfaces parallel with the rotation axis. We develop a method based on Wilson loop technique to prove the existence of these surface Dirac cones due to $C_2$ anomaly and precisely locate them as demonstrated in studying these TCIs. The helical hinge states are also calculated. Finally, we show that external strain can be used to tune topological phase transitions among TCIs, strong Z$_2$ topological insulators and trivial insulators.

cond-mat.mtrl-sci↗

Predicting Dirac semimetals based on Sodium Ternary Compounds

Predicting a new Dirac semimetal (DSM), as well as other topological materials, is quite challenging, since the relationship between crystal structure, composing atoms and the band topology is complex and elusive. Here, we demonstrate an approach to design DSMs via exploring the chemical degree of freedom. Based on the understanding of the well-known DSM Na$_3$Bi, three compounds in one family, namely Na$_2$MgSn, Na$_2$MgPb and Na$_2$CdSn, have been exactly located. Further hybrid-functional calculations with improved estimation of band inversion show that two of them, Na$_2$MgPb and Na$_2$CdSn, have band topology of DSMs. The nontrivial surface states with Fermi arcs on the (010) and (100) side surfaces are shown to connect the projection of bulk Dirac nodes. Most importantly, the candidate compounds are dynamically stable and have been experimentally synthesized. The ideas in this work would stimulate more designs on locating topological materials based on the understanding of existing ones.

cond-mat.mtrl-sci↗

Symmetry Enforced Chiral Hinge States and Surface Quantum Anomalous Hall Effect in Magnetic Axion Insulator $\text{Bi}_{2-x}\text{Sm}_x\text{Se}_3$

A universal mechanism to generate chiral hinge states in the ferromagnetic axion insulator phase is proposed, which leads to an exotic transport phenomena, the quantum anomalous Hall effect (QAHE) on some particular surfaces determined by both the crystalline symmetry and the magnetization direction. A realistic material system Sm doped $\text{Bi}_2\text{Se}_3$ is then proposed to realize such exotic hinge states by combing the first principle calculations and the Green's function techniques. A physically accessible way to manipulate the surface QAHE is also proposed, which makes it very different from the QAHE in ordinary 2D systems.

cond-mat.mes-hall↗

Topological Thermoelectricity in Metals

Recently published discoveries of acoustic and optical mode inversion in the phonon spectrum of certain metals became the first realistic example of non-interacting topological bosonic excitations in existing materials. However, the observable physical and technological use of such topological phonon phases remained unclear. In this work we provide a strong theoretical and numerical evidence that for a class of metallic compounds (known as triple point topological metals), the points in the phonon spectrum, at which three (two optical and one acoustic) phonon modes (bands) cross, represent a well-defined topological material phase, in which the hosting metals have very strong thermoelectric response. The triple point bosonic collective excitations appearing due to these topological phonon band-crossing points significantly suppress the lattice thermal conductivity, making such metals phonon-glass like. At the same time, the topological triple-point and Weyl fermionic quasiparticle excitations present in these metals yield good electrical transport (electron-crystal) and cause a local enhancement in the electronic density of states near the Fermi level, which considerably improves the thermopower. This combination of "phonon-glass" and "electron-crystal" is the key for high thermoelectric performance in metals. We call these materials topological thermoelectric metals and propose several newly predicted compounds for this phase (TaSb and TaBi). We hope that this work will lead researchers in physics and materials science to the detailed study of topological phonon phases in electronic materials, and the possibility of these phases to introduce novel and more efficient use of thermoelectric materials in many everyday technological applications.

cond-mat.mtrl-sci↗

CT-X: an efficient continuous-time quantum Monte Carlo impurity solver in Kondo Regime

In the present paper, we present an efficient continuous-time quantum Monte Carlo impurity solver with high acceptance rate at low temperature for multi-orbital quantum impurity models with general interaction. In this hybridization expansion impurity solver, the imaginary time evolution operator for the high energy multiplets, which decays very rapidly with the imaginary time, is approximated by a probability normalized $δ$-function. As the result, the virtual charge fluctuations of $f^{n}\rightarrow f^{n\pm1}$ are well included on the same footing without applying Schrieffer-Wolff transformation explicitly. As benchmarks, our algorithm perfectly reproduces the results for both Coqblin-Schriffeer and Kondo lattice models obtained by CT-J method developed by Otsuki {\it et al}. Furthermore, it allows capturing low energy physics of heavy-fermion materials directly without fitting the exchange coupling $J$ in the Kondo model.

cond-mat.str-el↗

Topological Dirac Nodal-net Fermions in AlB$_2$-type TiB$_2$ and ZrB$_2$

Based on first-principles calculations and effective model analysis, a Dirac nodal-net semimetal state is recognized in AlB$_2$-type TiB$_2$ and ZrB$_2$ when spin-orbit coupling (SOC) is ignored. Taking TiB$_2$ as an example, there are several topological excitations in this nodal-net structure including triple point, nexus, and nodal link, which are protected by coexistence of spatial-inversion symmetry and time reversal symmetry. This nodal-net state is remarkably different from that of IrF$_4$, which requires sublattice chiral symmetry. In addition, linearly and quadratically dispersed two-dimensional surface Dirac points are identified as having emerged on the B-terminated and Ti-terminated (001) surfaces of TiB$_2$ respectively, which are analogous to those of monolayer and bilayer graphene.

cond-mat.mtrl-sci↗

Heavy Weyl fermion state in CeRu$_4$Sn$_6$

A new type of topological state in strongly corrected condensed matter systems, heavy Weyl fermion state, has been found in a heavy fermion material CeRu$_4$Sn$_6$, which has no inversion symmetry. Both two different types of Weyl points, type I and II, can be found in the quasi-particle band structure obtained by the LDA+Guztwiller calculations, which can treat the strong correlation effects among the f-electrons from Cerium atoms. The surface calculations indicate that the topologically protected Fermi arc states exist on the (010) but not on the (001) surfaces.

cond-mat.str-el↗