arXiv subjects

Bao-Tian Wang

Publications and source records attributed to Bao-Tian Wang.

At least 19 recordsLinked to original sources

arXiv2026

Chiral Magnons: Mechanisms and Research Progress

Chiral magnons are distinctive collective spin excitations in magnetic ordered systems, whose dispersion relations break momentum-inversion symmetry, $ω(\boldsymbol{k}) \neq ω(-\boldsymbol{k})$, resulting in essential non-reciprocal spin-wave propagation. This built-in directionality provides new opportunities for spin information transfer, thermal-spin interconversion, and low-dissipation non-reciprocal microwave devices, which complement but differ from topological magnonics. In recent years, the proposal and rapid development of altermagnetism have broadened the physical origin and research framework of chiral magnons, making them a research frontier in condensed matter physics. This review presents a unified framework for chiral magnons, covering symmetry-breaking mechanisms, material implementation, experimental characterization, transport response, and many-body non-Hermitian dynamics, and evaluates routes toward room-temperature and device-related platforms. The discussion is based on symmetry analysis, model Hamiltonians, and spin-wave theory, combined with first-principles calculations as well as recent spectroscopic (e.g., inelastic and polarized neutron scattering, Brillouin light scattering) and transport measurements. This review further summarizes bulk-gap and Berry-curvature induced chiral magnon edge states, the enhancement of non-reciprocity via chiral spin pumping and cavity-magnon hybrids, as well as non-Hermitian features arising from multiparticle damping and gain-loss competition. This review provides a comprehensive reference for elucidating the underlying mechanisms of chiral magnons, advancing the synthesis and experimental characterization of novel materials, and also guiding the design of next-generation non-reciprocal magnonic devices.

cond-mat.str-el↗

arXiv2026

Two-gap to Single-gap Transition and Two-dome-like Superconductivity in Alkali-Metal Intercalated Bilayer PdTe2

PdTe2 has been synthesized with controllable thickness down to the monolayer limit. Based on first-principles calculations within the fully anisotropic Migdal-Eliashberg framework, this work reveals that alkali-metal intercalation markedly enhances the weak superconductivity of bilayer PdTe2, boosting the transition temperature from 1.4 K to 5.0 -13.5 K and yielding a two-dome-like evolution of Tc. Rubidium intercalation induces the highest Tc of 13.5 K, which can be further increased to 14.5 K under biaxial tensile strain. The strain-dependent evolution of Tc also exhibits a two-dome-like behavior, reflecting the interplay between strain-induced band structure modifications and electron-phonon coupling (EPC). Moreover, a systematic correlation is identified between interlayer interaction and superconducting gap. Lithium intercalation induces a distinct two-gap state, whereas intercalants with larger atomic radii (Na, K, Rb, and Cs) drive the system into a single-gap character. The two-gap to single-gap transition originates from the modulation of interlayer coupling through intercalation-induced interlayer expansion. In addition, pristine and Li/Na-intercalated bilayers exhibit nontrivial band topology, suggesting that layered PdTe2 provides a promising platform for realizing the coexistence of superconductivity and nontrivial topology. These results provide detailed anisotropic insights into EPC and offer viable pathways for enhancing Tc and achieving diverse properties in layered PdTe2 systems.

cond-mat.supr-con↗

arXiv2025

Multi-gap and high-Tc superconductivity in metal-atom-free borocarbides: Effects of dimensional confinement and strain engineering

Pure borocarbides suffer from limited superconducting potential due to intrinsic structural instability, requiring transition/alkali metals as dual-functional stabilizers and dopants. Here, by combining high-throughput screening with anisotropic Migdal-Eliashberg (aME) theory, we identify dynamically stable borocarbides where high-Tc superconductivity predominately originates from E symmetry-selective electron-phonon coupling (EPC). The six distinct superconducting gaps emerge from a staircase distribution or uncoupling of EPC strength across each Fermi surface (FS) sheet, constituting a metal-free system with such high gap multiplicity. Crucially, dimensional reduction from bulk to surface strengthens E-symmetry EPC and enhances Tc from 32 K (3D bulk) to 75 K (2D surface), a result that highlights structural confinement as a key design strategy for observing high Tc. External strain further optimizes the competition between EPC strength and characteristic phonon frequency to achieve Tc > 90 K. This work reveals a systematic correlation between structural dimensionality and gap multiplicity and establishes borocarbide as a tunable platform to engineer both high-Tc and multi-gap superconductivity.

cond-mat.supr-con↗

arXiv2024

M\textbf{\textit{O}}enes family materials with Dirac nodal loop, strong light-harvesting ability, long carrier lifetime and conduction-band valley spin splitting

M\textbf{\textit{O}}enes, as emerging MXenes-like materials, also have wide structural spaces and various chemical and physical properties. Using first-principles and high-throughput calculations, we have built an online library (\url{https://moenes.online}) for M\textbf{\textit{O}}enes family materials from basic summaries, mechanical, phonon and electron aspects, based on their structural diversities from 2 stoichiometric ratios, 11 early-transition metals, 4 typical functional groups and 4 oxygen group elements. Compared to MXenes, the main advantage of M\textbf{\textit{O}}enes at present is that we have discovered 14 direct semiconductors, which greatly increases the number of direct semiconductors and the range of band gap values in the MXenes family. Among them, 1T-Ti$_{2}$\textit{\textbf{O}}F$_{2}$ (\textbf{\textit{O}}=O, S, Se) reveal tunable semiconducting features and strong light-harvesting ability ranging from the ultraviolet to the near-infrared region. Besides, 2H- and 1T-Y$_{2}$TeO$_{2}$ have a long carrier lifetime of 2.38 and 1.24 ns, originating from their spatially distinguished VBM and CBM states and long dephasing times. In addition, 2H-Zr$_{2}$O(O)$_{2}$ shows spin-valley coupling phenomena, and the valley spin splitting is apparent and robust in its conduction band ($\sim$85 meV). Therefore, M\textbf{\textit{O}}enes have a wealth of physical properties, not limited to those reported here, and future studies of these emerging M\textbf{\textit{O}}enes are appealing.

cond-mat.mtrl-sci↗

arXiv2024

Doping-tunable Fermi surface with persistent topological Hall effect in axion candidate EuIn$_2$As$_2$

Rare-earth Zintl compound EuIn$_2$As$_2$ has been theoretically recognized as a candidate for realizing an intrinsic antiferromagnetic (AFM) bulk axion insulator and a higher-order topological state, which provides a fertile platform to explore novel topological transport phenomena. However, the axion state has yet to be realized because EuIn$_2$As$_2$ is highly hole-doped. Here, we synthesized a series of high-quality Ca-doped EuIn2As2 (Ca$_x$Eu$_{1-x}$In$_2$As$_2$, x = 0 ~ 0.25) single crystals to tune the Fermi energy above the hole pocket. Our Hall measurements reveal that the isovalent Ca substitution decreases the hole carrier density by shrinking the lattice spacing, which is also confirmed by our first-principles calculations. We further find that both the temperature dependence of the magnetic susceptibility with a local maximum at the Néel temperature and the topological Hall effect originating from the finite real-space spin chirality persist in the Ca-doped samples as observed in the pristine EuIn$_2$As$_2$, despite that the nonmagnetic Ca substitution decreases the effective moment and the Néel temperature. These results show that the Ca substitution tunes the Fermi energy while keeping the AFM magnetic structure, suggesting that the axion insulating state may be realized by further Ca substitution.

cond-mat.mtrl-sci↗

arXiv2024

Three-gap superconductivity with $T_{c}$ above 80 K in hydrogenated 2D monolayer LiBC

Although the metalization of semiconductor bulk LiBC has been experimentally achieved, various flaws, including the strong lattice distortion, the uncontrollability of phase transition under pressure, usually appear. In this work, based on the first-principles calculations, we propose a new way of hydrogenation to realize metalization. Using the fully anisotropic Migdal-Eliashberg theory, we investigate the superconducting behaviors in the stable monolayers LiBCH and LiCBH, in which C and B atoms are hydrogenated, respectively. Our findings indicate that the monolayers possess the high $T_{c}$ of 82.0 and 82.5 K, respectively, along with the interesting three-gap superconducting natures. The Fermi sheets showing the obvious three-region distribution characteristics and the abnormally strong electron-phonon coupling (EPC) are responsible for the high-$T_{c}$ three-gap superconductivity. Furthermore, the $T_{c}$ can be dramatically boosted up to 120.0 K under 3.5 \% tensile strain. To a great extent, the high $T_{c}$ is beyond the liquid nitrogen temperature ($77$ K), which is beneficial for the applications in future experiments. This study not only explores the superconducting properties of the monolayers LiBCH and LiCBH, but also offers practical insights into the search for high-$T_{c}$ superconductors.

cond-mat.supr-con↗

arXiv2022

Triggering superconductivity, semiconducting states, and ternary valley structure in graphene via functionalization with Si-N layers

Opening a band gap and realizing static valley control have been long sought after in graphenebased two-dimensional (2D) materials. Motivated by the recent success in synthesizing 2D materials passivated by Si-N layers, here, we propose two new graphene-based materials, 2D C2SiN and CSiN, via first-principles calculations. Monolayer C2SiN is metallic and realizes superconductivity at low temperatures. Monolayer CSiN enjoys excellent stability and mechanical property. It is a semiconductor with a ternary valley structure for electron carriers. Distinct from existing valleytronic platforms, these valleys can be controlled by applied uniaxial strain. The valley polarization of carriers further manifest as a pronounced change in the anisotropic conductivity, which can be detected in simple electric measurement. The strong interaction effects also lead to large exciton binding energy and enhance the optical absorption in the ultraviolet range. Our work opens a new route to achieve superconductivity, ternary valley structure, and semiconductor with enhanced optical absorption in 2D materials.

cond-mat.mtrl-sci↗

arXiv2022

Halogenation induced transition of superconductor-to-semiconductor in MXene-like MOene with direct band gap and long carrier lifetime

Traditional MXenes with intriguing mechanical and electronic properties, together with the fertilities of elemental compositions and chemical decorations have aroused much attentions. However, the semiconducting traits with direc band gap are extremetely rare among reported MXenes. Thus, broadening the family of MXene beyond carbides and nitrides with unique behaviors is still an extraordinary and fascinating field.

cond-mat.mtrl-sci↗

arXiv2021

Topological Superconductivity in Rashba Spin-Orbital Coupling Suppressed Monolayer \{beta}-Bi2Pd

The weak interlayer Van Der Waals material \{beta}-Bi2Pd has recently been established as a strong topological superconductor candidate with unconventional spin-triplet pairing and Majorana zero modes at vortices. In this letter, we study the topological characters and the superconducting pairing, which are still obscure in monolayer \{beta}-Bi2Pd, in light of our effective theoretical model. We find that the non-Rashba spin-orbital coupling plays a critical role in realizing and tuning various novel topological natures. In particular, the spin-triplet p-wave superconducting pairing with Majorana zero mode is revealed in monolayer \{beta}-Bi2Pd. Our studies deepen the understanding of topology and superconductivity in monolayer \{beta}-Bi2Pd and indicate it is a promising platform for achieving low-dimentional topological superconductivity.

cond-mat.mes-hall↗

arXiv2020

Single-Layer Di-titanium oxide Ti2O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor

Using the first-principles calculations, we report the existence of the single-layer (SL) di-titanium oxide Ti$_2$O (labeled as MOene) that constructs a novel family of MXene based on transition metal oxides. This MOene material strongly contrasts the conventional ones consisting of transition metal carbides and/or nitrides. SL Ti$_2$O has high thermal and dynamical stabilities due to the strong Ti$-$O ionic bonding interactions. Moreover, this material is an intrinsic electride and exhibits extremely low diffusion barriers of $\sim$12.0 and 6.3 meV for Li- and Na diffusion, respectively. When applied as anode materials in lithium-ion batteries and sodium-ion batteries, it possesses a high energy storage capacity (960.23 mAhg$^{-1}$), surpassing the traditional MXenes-based anodes. The superb electrochemical performance stems from the existed anionic electron on Ti$_2$O surface. Astonishingly, SL Ti$_{2}$O is also determined to be a superconductor with a superconducting transition temperature (\textit{T$_{c}$}) of $\sim$9.8 K, which originates from the soft-mode of the first acoustic phonon branch and enhanced electron-phonon coupling in the low-frequency region. Our finding broadens the family of MXenes and would facilitate more experimental efforts toward future nanodevices.

cond-mat.mtrl-sci↗

arXiv2020

Prediction of superconductivity and topological aspects in single-layer $β$-Bi$_{2}$Pd

Topological superconductors, characterized by topologically nontrivial states residing in a superconducting gap, are a recently discovered class of materials having Majorana Fermions. The interplay of superconductivity and topological states give rise to opportunities for achieving such topological superconductors in condensed matter systems. Up to now, several single-material topological superconductors in this form have been theoretically predicted and experimentally confirmed. Here, using the first-principles calculations, we study the superconducting single-layer $β$-Bi$_{2}$Pd. The electronic density of states near Fermi level of this monolayer are dominated by the Bi-p and Pd-d orbitals, forming a two-band Fermi surface with multi-class sheets. The presence of soft phonon bands, in cooperation with the electron susceptibility, account for electron-phonon superconductivity of single-layer $β$-Bi$_{2}$Pd. With the centrosymmetric structure, single-layer $β$-Bi$_{2}$Pd possesses a continuous gap over the whole Brillouin zone and topological Dirac-like states at its one-dimensional boundary. The present findings would lead to the expectation of one-dimensional topological superconductivity and Majorana bound states in monolayer candidate of $β$-Bi$_{2}$Pd with intrinsic full-gap superconductivity.

cond-mat.mtrl-sci↗

arXiv2020

Electron-phonon coupling superconductivity in 2D orthorhombic MB6 (M=Mg, Ca) and hexagonal MB6 (M=Mg, Ca, Sc, Ti, Sr, Y)

Combining crystal structure search and first-principles calculations, we report a series of two-dimensional (2D) metal borides including orthorhombic (ort-) MB6 (M=Mg, Ca) and hexagonal (hex-) MB6 (M=Mg, Ca, Sc, Ti, Sr, Y). Then, we investigate their geometrical structures, bonding properties, electronic structures, mechanical properties, phonon dispersions, thermal stability, dynamic stability, electron-phonon coupling (EPC), superconducting properties and so on. Our ab initio molecular dynamics simulation results show that these MB6 can maintain their original configurations up to 700/1000 K, indicating their excellent thermal stability. All their elastic constants satisfy the Born mechanically stable criteria and no visible imaginary frequencies are observed in their phonon dispersions. The EPC results show that these 2D MB6 are all intrinsic phonon-mediated superconductors with the superconducting transition temperature (Tc??) in the range of 2.2-21.3 K. Among them, the highest Tc (21.3 K) appears in hex-CaB6, whose EPC constant () is 0.94. By applying tensile/compressive strains on ort-/hex-CaB6, we find that the compressive strain can obviously soften the acoustic phonon branch and enhance the EPC as well as Tc. The Tc of the hex-CaB6 can be increased from 21.3 K to 28 K under compressive strain of 3%. These findings enrich the database of 2D superconductors and should stimulate experimental synthesizing and characterizing of 2D superconducting metal borides.

cond-mat.supr-con↗

arXiv2020

Inelastic electron tunneling in 2H-Ta$_x$Nb$_{1-x}$Se$_2$ evidenced by scanning tunneling spectroscopy

We report a detailed study of tunneling spectra measured on 2H-Ta$_x$Nb$_{1-x}$Se$_2$ ($x=0\sim 0.1$) single crystals using a low-temperature scanning tunneling microscope. The prominent gap-like feature unintelligible for a long time was found to be accompanied by some "in-gap" fine structures. By investigating the second-derivative spectra and their temperature and magnetic field dependencies, we were able to prove that inelastic electron tunneling is the origin of these features and obtain the Eliashberg function of 2H-Ta$_x$Nb$_{1-x}$Se$_2$ at atomic scale, providing a potential way to study the local Eliashberg function and phonon spectra of the related transition-metal dichalcogenides.

cond-mat.mtrl-sci↗

arXiv2020

Ultralow thermal conductivity from transverse acoustic phonon suppression in distorted crystalline α-MgAgSb

Low thermal conductivity is favorable for preserving the temperature gradient between the two ends of a thermoelectric material in order to ensure continuous electron current generation. In high-performance thermoelectric materials, there are two main low thermal conductivity mechanisms: the phonon anharmonic in PbTe and SnSe and phonon scattering resulting from the dynamic disorder in AgCrSe2 and CuCrSe2, which have been successfully revealed by inelastic neutron scattering. Using neutron scattering and ab initio calculations, we report here a mechanism of static local structure distortion combined with phonon-anharmonic-induced ultralow lattice thermal conductivity in α-MgAgSb. Since the transverse acoustic phonons are almost fully scattered by the compound's intrinsic distorted rocksalt sublattice, the heat is mainly transported by the longitudinal acoustic phonons. The ultralow thermal conductivity in α-MgAgSb is attributed to its atomic dynamics being altered by the structure distortion, which presents a possible microscopic route to enhance the performance of similar thermoelectric materials.

cond-mat.mtrl-sci↗

arXiv2018

Superconductivity in two-dimensional phosphorus carbide ($β_{0}$-PC)

Two-dimensional (2D) boron has been predicted to show superconductivity. However, intrinsic 2D carbon and phosphorus have not been reported to be superconductors, which, inspires us to seek superconductivity in their mixture. Here we perform first-principles calculations of the electronic structure, phonon dispersion, and electron-phonon coupling of the metallic phosphorus carbide monolayer, the $β_{0}$-PC. Results show that it is an intrinsic phonon-mediated superconductor, with estimated superconducting temperature $T_{c}$ to be $\sim$13 K. The main contribution to the electron-phonon coupling is from the out-of-plane vibrations of phosphorus. A Kohn anomaly on the first acoustic branch is observed. The superconducting related physical quantities is found tunable by applying strain or carrier doping.

cond-mat.supr-con↗

arXiv2018

First-principles study of superconductivity in 2D and 3D forms of PbTiSe$_{2}$: Suppressed charge density wave in 1\emph{T}-TiSe$_{2}$

Layered 1$T$-TiSe$_{2}$ has attracted much interest for the competition of charge density wave (CDW) and superconductivity in its bulk and even monolayer forms. Here we perform first-principles calculations of the electronic structure, phonon dispersion, and electron-phonon coupling of the Pb-intercalated 1$T$-TiSe$_{2}$ in bulk and layered structures. Results show that upon the Pb atom intercalation, the CDW instability in 1$T$-TiSe$_{2}$ can be effectively suppressed, accompanied by the removal of the imaginary phonon modes at \textbf{q}$_{\rm{M}}$. The Pb 6\emph{p} orbitals occupy directly at the Fermi level, which hence intercalates the superconductivity. Both bulk and layered PbTiSe$_{2}$ are phonon-mediated superconductors, with estimated superconducting temperature $T_{c}$ to be $\sim$1.6-3.8 K. The main contribution to the electron-phonon coupling is from the vibrations of Pb and Se atoms. The superconducting related physical quantities are found tunable by varying Pb content.

cond-mat.supr-con↗

arXiv2018

Hexagonal Ti2B2 monolayer: A Promising Anode Material Offering High Rate Capability for Li-Ion and Na-Ion Batteries

Combining first-principles density functional method and crystal structure prediction techniques, we report a series of hexagonal two-dimensional (2D) transition metal borides (TMBs) including Sc2B2, Ti2B2, V2B2, Cr2B2, Y2B2, Zr2B2, and Mo2B2. Their dynamic and thermal stabilities are testified by phonon and molecular dynamics simulations. We investigate the potential of 2D Ti2B2 monolayer as the anode material for Li-ion batteries (LIBs) and Na-ion batteries (NIBs). The Ti2B2 monolayer possesses high theoretical specific capacities of 456 and 1027 mAhg-1 for Li and Na, respectively. The very high Li/Na diffusivity with ultralow energy barrier of 0.017/0.008 eV indicates an excellent charge-discharge capability. In addition, the good electronic conductivity during the whole lithiation process is found by electronic structure calculations. The very small change in volume after the adsorption of one, two, and three layers of Li and Na ions indicates that the Ti2B2 monolayer is robust. These results highlight the suitability of Ti2B2 monolayer as well as the other 2D TMBs as excellent anode materials for both LIBs and NIBs.

cond-mat.mtrl-sci↗

arXiv2017

Evolution of the topologically protected surface states in superconductor $β$-Bi$_{2}$Pd from the three-dimensional to the two-dimensional limit

The recent discovery of topologically protected surface states in the noncentrosymmetric $α$-BiPd and the centrosymmetric $β$-Bi$_{2}$Pd has renewed the interest in the Bi-Pd family of superconductors. Here, we employ first-principles calculations to investigate the structure, electronic, and topological features of $β$-Bi$_{2}$Pd, in bulk and in thin films of various thicknesses. We find that the Van der Waals dispersion corrections are important for reproducing the experimental structural parameters, while the spin-orbit interaction is critical for properly describing the appearance of topological electronic states. By increasing the thickness of the slab, the Dirac-cone surface states and the Rashba-type surface states gradually emerge at 9 and 11 triple-layers.

cond-mat.mes-hall↗