arXiv subjects

Xun-Wang Yan

Publications and source records attributed to Xun-Wang Yan.

At least 19 recordsLinked to original sources

arXiv2026

First-principles prediction of high-temperature superconductivity in stretched carbon nanotubes

Superconductivity in quasi-one-dimensional systems is an significant but undervalued research field. In this work, based on the electron-phonon coupling mechanism, we systematically investigate the superconductivity in quasi-one-dimensional carbon nanotube under uniaxial tensile strain. The calculated superconducting critical temperature attains its peak value of 162 K at a uniaxial tensile strain of 4.5\%, being drastically higher than the counterpart in the unstrained carbon nanotube. An overall softening of phonons, strong electron-phonon coupling, and an increase of electronic density of states at the Fermi level, play key roles in achieving high-temperature superconductivity in this system. Our research demonstrates that stretching is an effective approach to modulating the superconductivity one-dimensional materials, and more importantly, indicates that high-temperature superconductivity may occur in carbon nanotubes.

cond-mat.supr-con↗

arXiv2026

$σ$ bands driven high-temperature superconductivity in hydrogenated hexagonal BC$_3$ monolayer

Material with metallic $σ$-bonding bands is expected to be a high-temperature superconductor, due to the sensitivity of $σ$ electrons to lattice vibration. Based on the first-principles calculations, electronic structures of hydrogenated BC$_3$ monolayers (H$_n$-B$_2$C$_6$ with $n$=1-8) are systematically investigated. At high coverage of hydrogen, the monolayer stabilizes in chair-like $sp^3$-hybridized configurations, leading to the metallization of $σ$ bands, especially in H$_7$-B$_2$C$_6$ and H$_8$-B$_2$C$_6$. This metallicity originates from the electron deficiency of boron, compared with insulating graphane. Utilizing Wannier interpolation, the electron-phonon coupling strengths for metallic phases of H$_n$-B$_2$C$_6$ are determined. As expected, strong couplings are identified between the conducting $σ$ electrons and low-frequency phonon modes. By solving the anisotropic Eliashberg equations, we confirm that H$_7$-B$_2$C$_6$ and H$_8$-B$_2$C$_6$ are single-gap superconductors with critical temperature being 87 K, exceeding the boiling point of liquid nitrogen. Considering that monolayer BC$_3$ has been synthesized in experiment, our results demonstrate that hydrogenation of two-dimensional BC$_3$ provides a viable pathway to achieve high-temperature superconductivity at ambient pressure.

cond-mat.supr-con↗

arXiv2026

Strain-triggered high-temperature superconducting transition in two-dimensional carbon allotrope

Driving non-superconducting materials into a superconducting state through specific modulation is a key focus in the field of superconductivity. Pressure is a powerful method that can switch a three-dimensional (3D) material between non-superconducting and superconducting states. In the two-dimensional (2D) case, strain engineering plays a similar role to pressure. However, purely strain-induced superconductivity in 2D systems remains exceedingly scarce. Using first-principles calculations, we demonstrate that a superconducting transition can be induced solely by applying biaxial tensile strain in a 2D carbon allotrope, THO-graphene, which is composed of triangles, hexagons, and octagons. Free-standing THO-graphene is non-superconducting. Surprisingly, the electron-phonon coupling in strained THO-graphene is enhanced strong enough to pair electrons and realize superconductivity, with the highest superconducting transition temperature reaching 45 K. This work not only provides a notable example of controlling metal-superconductor transition in 2D system just via strain, but also sets a new record of superconducting transition temperature for 2D elemental superconductors.

cond-mat.supr-con↗

arXiv2025

Quantum anomalous Hall effect with high Chern number in two dimensional ferromagnets Ti2TeSO

Two-dimensional Chern insulators have emerged as crucial platforms for the realization of the quantum anomalous Hall effect, and as such have attracted significant interest in spintronics and topological quantum physics due to their unique coexistence of spontaneous magnetization and nontrivial topological characteristics. Nonetheless, substantial challenges persist in such systems, encompassing spin entanglement and the possession of only one edge state (Chern number C=1), which significantly hinder their practical applications. Herein, we propose a novel two-dimensional ferromagnetic half-semi-Weyl-metal, monolayer Ti2TeSO, that exhibits exceptional electronic properties. Its majority spin channel possesses only a pair of symmetry-protected Weyl points at the Fermi level, while the states of minority one locate far away from the Fermi level. When spin-orbit coupling is included, a substantial band gap of ~ 92.8 meV is induced at the Weyl points. Remarkably, the emergence of dual dissipationless chiral edge channels and a quantized Hall conductivity plateau at 2e2/h collectively establish monolayer Ti2TeSO as a high-Chern-number insulator with C=2. Furthermore, it is demonstrated that valley polarization can be achieved and controlled through the application of strain and the manipulation of the direction of magnetization. The first-principles calculations, in conjunction with Monte Carlo simulations, yield a Curie temperature of 161 K for monolayer Ti2TeSO, thereby indicating the plausibility of coexistence of valley polarization and topological states at elevated temperatures. These findings could provide a foundation for the development of multi-channels dissipationless transport devices and nonvolatile multistate memory architectures.

cond-mat.mes-hall↗

arXiv2025

Type-II quantum spin Hall insulator

Quantum spin Hall effect is usually realized in two-dimensional materials with time-reversal symmetry, but whether it can be realized without symmetry protection remains unexplored. Here, we propose type-II quantum spin Hall insulator with quantized spin Hall conductivity, whose edge states with opposite chirality and polarization, distributed in different Brillouin zone regions, connect the conduction and valence bands at the boundary. Thus, the type-II quantum spin Hall insulator does not require any symmetry protection other than translational symmetry. Then, based on symmetry analysis and the first-principles electronic structure calculations, we demonstrate that type-II quantum spin Hall insulator can be realized in both altermagnetic materials and Luttinger compensated magnetic materials. Furthermore, based on lattice model, we find that as long as $U(1)$ symmetry exists, type-II quantum spin Hall insulator phase can always exist stably. However, if $U(1)$ symmetry is broken, type-II quantum spin Hall insulator phase transforms into an obstructed atomic insulator phase as spin-orbit coupling effect is enhanced. Therefore, our work not only proposes a new mechanism for realizing the quantum spin Hall effect, but also enriches the types of unconventional magnetic topological phases.

cond-mat.mes-hall↗

arXiv2025

Antiferromagnetic two-dimensional transition-metal nitride Co$_2$N$_2$ layer with high N$\rm \acute{\textbf e}$el temperature and Dirac fermions

Two-dimensional (2D) transition metal nitrides have a wide prospect of applications in the fields of physics, chemistry, materials, etc. However, 2D transition metal nitrides with strong magnetism, especially high N$\rm \acute{e}$el temperature, are very scarce. Based on the first-principles calculations within the framework of density functional theory, we design two 2D transition-metal nitrides \textit{M}$_2$N$_2$ (\textit{M} = Ti, Co), in which the transition metal atoms and the N atoms form a 2D layer with a wrinkled structure. The structural stability is demonstrated by the cohesive energy, formation energy, elastic constants, phonon spectra and molecular dynamics simulations. Elastic moduli calculations reveal that the mechanical properties of the two structures are anisotropic. Spin-polarized calculations show that Ti$_2$N$_2$ is a 2D ferromagnetic material while Co$_2$N$_2$ is a 2D antiferromagnetic semimetal with a Dirac point at Fermi level. Furthermore, by solveing the Heisenberg model by Monte Carlo method, we discover that the 2D Co$_2$N$_2$ layer is a high-temperature antiferromagnetic material and the N$\rm \acute{e}$el temperature is up to 474 K. Therefore, our findings provide a rare antiferromagnetic 2D material with both high critical temperature and Dirac Fermions.

cond-mat.mtrl-sci↗

arXiv2025

Ferroelectricity originating from polar moiety flipping

A wide variety of applications has inspired great interest in designing new materials and investigating fundamental physics in the ferroelectric field. In the concept of ferroelectricity, the spontaneous polarization is traditionally considered a core property, but we find that the `spontaneous' seems unnecessary. Based on this understanding, we suggest a new type of ferroelectric materials, in which the polar atomic moiety is incorporated to realize the electric polarization and the polar atomic moiety flipping corresponds to the reversal of electric polarization. Lead hydroxyapatite Pb$_{10}$(PO$_4$)$_6$(OH)$_2$ containing polar OH moieties is taken as an example to illustrate our idea, in which the OH moiety flipping result in the reversal of electric polarization. The mechanism of ferroelectricity reported herein distinctly differs from those of the displacive type, disorder-order type, and interlayer sliding type ferroelectric materials in the previous studies.

cond-mat.mtrl-sci↗

arXiv2025

Prediction of two-dimensional ferromagnetic VO$_2$ layers in the hexagonal and tetragonal phases

Ferromagnetism in the two-dimensional materials is of great significance and has become an emerging topic. The ferromagnetic VS$_2$ and VSe$_2$ monolayers have been experimentally synthesized, and O element belongs to the same group as S and Se elements. Thus, whether there exists the ferromagnetic VO$_2$ monolayer is a necessary and urgent question. Using first-principles methods within the framework of density functional theory, we predict two kinds of VO$_2$ monolayers with the hexagonal and tetragonal phases and investigate their structural stability, electronic and magnetic properties, and ferromagnetic phase transition. The computational results demonstrate that the two two-dimensional structural phases are stable and possess the ferromagnetic ground states, and they are half-metal with large energy gap. In addition, by solving the Heisenberg model with the Monte Carlo simulation methods, the ferromagnetic phase transition at 270 K in the hexagonal phase is determined. These findings not only predict a new type of intrinsic half-metallic ferromagnet with a high Curie temperature but also fill in an important gap that are lacking in the series of studies from VO$_2$, VS$_2$, VSe$_2$, to VTe$_2$.

cond-mat.mtrl-sci↗

arXiv2024

Two-dimensional Kagome-in-Honeycomb materials (MN$_4$)$_3$C$_{32}$ (M=Pt or Mn)

We propose two novel two-dimensional (2D) topological materials, (PtN$_4$)$_3$C$_{32}$ and (MnN$_4$)$_3$C$_{32}$, with a special geometry that we named as kagome-in-honeycomb (KIH) lattice structure, to illustrate the coexistence of the paradigmatic states of kagome physics, Dirac fermions and flat bands, that are difficult to be simultaneously observed in three-dimensional realistic systems. In such system, MN$_4$(M=Pt or Mn) moieties are embedded in honeycomb graphene sheet according to kagome lattice structure, thereby resulting in a KIH lattice. Using the first-principles calculations, we have systemically studied the structural, electronic, and topological properties of these two materials. In the absence of spin-orbit coupling (SOC), they both exhibit the coexistence of Dirac/quadratic-crossing cone and flat band near the Fermi level. When SOC is included, a sizable topological gap is opened at the Dirac/quadratic-crossing nodal point. For nonmagnetic (PtN$_4$)$_3$C$_{32}$, the system is converted into a $\mathbb{Z}_2$ topological quantum spin Hall insulator defined on a curved Fermi level, while for ferromagnetic (MnN$_4$)$_3$C$_{32}$, the material is changed from a half-semi-metal to a quantum anomalous Hall insulator with nonzero Chern number and nontrivial chiral edge states. Our findings not only predict a new family of 2D quantum materials, but also provide an experimentally feasible platform to explore the emergent kagome physics, topological quantum Hall physics, strongly correlated phenomena, and theirs fascinating applications.

cond-mat.mtrl-sci↗

arXiv2023

Modulating magnetic and electronic properties of lead-apatite Pb$_{10}$(PO$_4$)$_6$O via different transition metal doping

Based on the first-principles electronic structure calculations, we investigate the magnetic and electronic properties of transition-metal-doped Pb$_{10}$(PO$_4$)$_6$O with the Pb atom substituted by various transition metals. The $3d$ orbitals of the doped transition metals are distributed near the Fermi energy and exhibit strong spin-polarization, resulting in the local magnetic moment. With the doped metal varying from V, Cr, Mn, Fe, Co, Ni, Cu, to Zn, the moment changes gradually from 3.0, 4.0, 5.0, 4.0, 3.0, 2.0, 1.0, to 0 $μ_B$, while the electronic structure is modulated progressively due to the continuous change of total charge. Moreover, the flat bands near the Fermi energy are also found in the V, Cr, and Fe-doped lead-apatite, similar to the Cu-doped system. Our work not only provides the critical comparative information for investigating the Cu-doped lead-apatite, but also suggest a category of diluted magnetic semiconductor.

cond-mat.mtrl-sci↗

arXiv2023

Structural, electronic, magnetic properties of Cu-doped lead-apatite Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O

The recent report of superconductivity in the Cu-doped PbPO compound stimulates the extensive researches on its physical properties. Herein, the detailed atomic and electronic structures of this compound are investigated, which are the necessary information to explain the physical properties, including possible superconductivity. By the first-principles electronic structure calculations, we find that the partial replacement of Pb at $4f$ site by Cu atom, instead of Pb at $6h$ site, plays a crucial role in dominating the electronic state at Fermi energy. The $3d$ electronic orbitals of Cu atom emerge near the Fermi energy and exhibit strong spin-polarization, resulting in the local moment around the doped Cu atom. Particularly, the ground state of Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O (x = 1) is determined to be a semiconducting phase, in good agreement with the experimental measurements.

cond-mat.supr-con↗

arXiv2023

Cubic C$_{20}$: An intrinsic superconducting carbon allotrope

Finding intrinsic carbon superconductor is an interesting topic. Based on density functional first-principles calculations, we first study the phonon-mediated superconductivity in a cubic metallic carbon allotrope, namely sc-C$_{20}$, which has been synthesized in experiment. The electron-phonon coupling is accurately computed with Wannier interpolation method. By solving the Eliashberg equations, we predict that sc-C$_{20}$ is an intrinsic carbon superconductor, without introducing any guest atoms or doping, whose transition temperature is determined to be about 24 K. Our findings enrich the family of carbon-based superconductors.

cond-mat.supr-con↗

arXiv2023

Stabilizing a hydrogen-rich superconductor at 1 GPa by the charge-transfer modulated virtual high-pressure effect

Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as SH$_3$ and LaH$_{10}$. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge. Based on the density-functional theory calculations, we give the first example that the structure of hydride CaBH$_5$ predicted above 280 GPa, can maintain its dynamical stability with pressure down to 1 GPa, by modulating the charge transfer from metal atoms to hydrogen atoms via the replacement of Ca with alkali metal atoms e.g. Cs, in which the [BH$_5$]$^{2-}$ anion shrinks along $c$ axis and expands in the $ab$ plane, experiencing an anisotropic virtual high pressure. This mechanism, namely charge transfer modulated virtual high pressure effect, plays a vital role in enhancing the structural stability and leading to the reemergence of ambient-pressure-forbidden [BH$_5$]$^{2-}$ anion around 1 GPa in CsBH$_5$. Moreover, we find that CsBH$_5$ is a strongly coupled superconductor, with transition temperature as high as 98 K, well above the liquid-nitrogen temperature. Our findings provide a novel mechanism to reduce the critical pressure required by hydrogen-rich compound without changing its crystal structure, and also shed light on searching ambient-pressure high-temperature superconductivity in metal borohydrides.

cond-mat.supr-con↗

arXiv2022

Two-dimensional binary transition metal nitride $M$N$_4$ ($M$ = V, Cr, Mn, Fe, Co) with a graphene-like structure and strong magnetic properties

Binary transition metal nitride with a graphene-like structure and strong magnetic properties is rare. Based on the first-principles calculations, we design two kinds of $M$N$_4$ ($M$ =transition metal) monolayers, which are transition metal nitrides with a planar structure, made up of $M$N$_4$ units aligned in the rhombic and square patterns. The two structural lattices have robust stability and good compatibility with different metal atoms, and the underlying mechanism is the combination of $sp^2$ hybridization, coordinate bond, and $π$ conjugation. With the metal atom changing from V, Cr, Mn, Fe to Co, the total charge of $M$N$_4$ system increases by one electron in turn, which results in continuous adjustability of the electronic and magnetic properties. The planar ligand field is another feature of the two $M$N$_4$ lattices, which brings about the special splitting of five suborbitals of 3$d$ metal atom and gives rise to strong magnetism. Moreover, room-temperature ferromagnetism in square-CoN$_4$ monolayer with the Curie temperatures of 321 K is determined by solving the Heisenberg model combined with Monte Carlo method.

cond-mat.mtrl-sci↗

arXiv2022

Prediction of single-atom-thick transition metal nitride CrN$_4$ with a square-planar network and high-temperature ferromagnetism

Single-atom-thick two-dimensional materials such as graphene usually have a hexagonal lattice while the square-planar lattice is uncommon in the family of two-dimensional materials. Here, we demonstrate that single-atom-thick transition metal nitride CrN$_4$ monolayer is a stable free-standing layer with a square-planar network. The stability of square-planar geometry is ascribed to the combination of N=N double bond, Cr-N coordination bond, and $π$-d conjugation, in which the double $π$-d conjugation is rarely reported in previous studies. This mechanism is entirely different from that of the reported two-dimensional materials, leading to lower formation energy and more robust stability compared to the synthesized g-C$_3$N$_4$ monolayer. On the other hand, CrN$_4$ layer has a ferromagnetic ground state, in which the ferromagnetic coupling between two Cr atoms is mediated by electrons of the half-filled large $π$ orbitals from $π$-d conjugation. The high-temperature ferromagnetism in CrN$_4$ monolayer is confirmed by solving the Heisenberg model with Monte Carlo method.

cond-mat.mtrl-sci↗

arXiv2022

Two-dimensional anisotropic Dirac materials PtN4C2 and Pt2N8C6 with quantum spin and valley Hall effects

We propose two novel two-dimensional topological Dirac materials, planar PtN4C2 and Pt2N8C6, which exhibit graphene-like electronic structures with linearly dispersive Dirac-cone states exactly at the Fermi level. Moreover, the Dirac cone is anisotropic, resulting in anisotropic Fermi velocities and making it possible to realize orientation-dependent quantum devices. Using the first-principles electronic structure calculations, we have systemically studied the structural, electronic, and topological properties. We find that spin-orbit coupling opens a sizable topological band gap so that the materials can be classified as quantum spin Hall insulators as well as quantum valley Hall insulators. Helical edge states that reside in the insulating band gap connecting the bulk conduction and valence bands are observed. Our work not only expands the Dirac cone material family, but also provides a new avenue to searching for more two-dimensional topological quantum spin and valley Hall insulators.

cond-mat.mtrl-sci↗

arXiv2022

Achieving high-temperature ferromagnetism by means of magnetic ions dimerization

Magnetic two-dimensional materials have potential application in next-generation electronic devices and have stimulated extensive interest in condensed matter physics and material fields. However, how to realize high-temperature ferromagnetism in two-dimensional materials remains a great challenge in physics. Herein, we propose an effective approach that the dimerization of magnetic ions in two-dimensional materials can enhance the exchange coupling and stabilize the ferromagnetism. Manganese carbonitride Mn$_2$N$_6$C$_6$ with a planar monolayer structure is taken as an example to clarify the method, in which two Mn atoms are gathered together to form a ferromagnetic dimer of Mn atoms and further these dimers are coupled together to form the overall ferromagnetism of the two-dimensional material. In Mn$_2$N$_6$C$_6$ monolayer, the near-room-temperature ferromagnetism with the Curie temperature of 272.3 K is determined by solving Heisenberg model using Monte Carlo simulations method.

cond-mat.mtrl-sci↗

arXiv2022

High-temperature ferromagnetism in two-dimensional material MnSn originated from interlayer coupling

MnSn monolayer synthesized recently is a novel two-dimensional ferromagnetic material with a hexagonal lattice, in which three Mn atom come together to form a trimer, making it remarkably different from other magnetic two-dimensional materials. Most impressively, there happens a sharp increase of Curie temperature from 54 K to 225 K when the number of layers increase from 1 to 3. However, no quantitative explanation is reported in previous studies. Herein, by means of first-principle calculations method and Monte carlo method, we demonstrate that strong interlayer ferromagnetic coupling is the essential role in enhancing its critical temperature, which act as a magnetic field to stabilize the ferromagnetism in the MnSn multilayers.

cond-mat.mtrl-sci↗