arXiv subjects

Fengjie Ma

Publications and source records attributed to Fengjie Ma.

At least 19 recordsLinked to original sources

arXiv2026

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

Material with metallic $\sigma$-bonding bands is expected to be a high-temperature superconductor, due to the sensitivity of $\sigma$ 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 $\sigma$ 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 $\sigma$ 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

Phaseless auxiliary-field quantum Monte Carlo method with spin-orbit coupling

Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized multiple-projector norm-conserving pseudopotentials, which are derived from the fully-relativistic (FR) atomic all-electron Dirac-like equation. The inclusion of SOC enables accurate phaseless pw-AFQMC calculations that capture both electronic correlation and SOC effects concurrently, greatly improving the method's applicability for studying systems containing heavy atoms. We discuss the form of FR pseudopotentials and detail the corresponding formulations of phaseless pw-AFQMC with a two-component Hamiltonian in the spinor basis. The accuracy of our approach is demonstrated by computing the dissociation energy of molecule I2 and the cohesive energy of bulk Pb, highlighting the large influence of SOC in both. Subsequently, we determine the transition pressure of the III-V compound InP from its zinc-blende to rock-salt phase by constructing and analyzing their respective equations of state.

cond-mat.mtrl-sci↗

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

Stacking-induced type-II quantum spin Hall insulators with high spin Chern number in unconventional magnetism

While stacking two type-I quantum spin Hall insulators typically results in a trivial insulator, the behavior of the assembly of type-II quantum spin Hall insulators remains unexplored. In this article, based on calculations of a lattice model, we demonstrate that stacking two type-II quantum spin Hall insulators does not yield a trivial insulator but instead forms a nontrivial quantum spin Hall insulator with high spin Chern number. In this phase, two pairs of topological edge states with opposite chirality and polarization coexist at the boundary. Our calculations further reveal that the quantized spin Hall conductivity of the bilayer is twice that of the monolayer. When U(1) symmetry is present, the high spin Chern number phase remains stable; when U(1) symmetry is broken, it persists over a broad parameter range. Furthermore, based on first-principles electronic structure calculations, we demonstrate that bilayer Nb$_2$SeTeO is a type-II quantum spin Hall insulator with a high spin Chern number in altermagnetism and unconventional compensated magnetism. Moreover, extending this strategy to multilayer stacks naturally leads to a quantum spin Hall insulator with a higher spin Chern number. Our work not only deepens the distinction between type-I and type-II quantum spin Hall insulators, but also offers a route toward realizing highly quantized spin Hall conductivity.

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

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

Infrared spectroscopy study of kagome material CsTi$_3$Bi$_5$

The kagome material CsTi$_3$Bi$_5$, which is isostructural to the extensively studied charge density wave (CDW) compound CsV$_3$Sb$_5$, exhibits intriguing electronic features within its two-dimensional kagome lattices of titanium atoms. Here, we perform optical spectroscopic measurements together with the first-principles calculations on single-crystalline CsTi$_3$Bi$_5$ to investigate its electronic properties comprehensively. It is found that the overall optical spectra are very similar to those of CsV$_3$Sb$_5$, but the existence of CDW instability is ruled out in CsTi$_3$Bi$_5$. Via careful comparison to the optical responses of CsV$_3$Sb$_5$, we attribute this difference to a significant reduction in the itinerant carrier density of CsTi$_3$Bi$_5$, which is associated with the absence of van Hove singularity near the Fermi level at $M$ point. This result supports the scenario that the CDW in CsV$_3$Sb$_5$ is driven by the nesting of van Hove singularity. Additionally, we unveil some exotic low-lying absorption features, which provide clear evidence of flat bands in CsTi$_3$Bi$_5$. Our findings contribute to a deeper understanding of exotic phenomena in CsTi$_3$Bi$_5$ and provide valuable insights into the role of van Hove singularity in CsV$_3$Sb$_5$.

cond-mat.str-el↗

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

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

A Scheme to fabricate magnetic graphene-like cobalt nitride CoN4monolayer proposed by first-principles calculations

We propose a scheme to fabricate the cobalt nitride CoN4 monolayer, a magnetic graphene-like two-dimensional material, in which all Co and N atoms are in a plane. Under the pressure above 40 GPa, the bulk CoN4 is stabilized in a triclinic phase. With the pressure decreasing, the triclinic phase of CoN4 is transformed into an orthorhombic phase, and the latter is a layered compound with large interlayer spacing. At ambient condition, the weak interlayer couplings are so small that single CoN4 layer can be exfoliated by the mechanical 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

Two-dimensional quadratic double Weyl semimetal

Unconventional Weyl semimetals have attracted intensive research interest in condensed matter physics and materials science, but they are very rare in two dimensions. In this work, based on symmetry analysis and the first-principles electronic structure calculations, we predict that the Si/Bi van der Waals heterostructure is a two-dimensional unconventional quadratic double Weyl semimetal with strong spin-orbit coupling (SOC). Although unprotected by the C3v double group symmetry of the heterostructure, the two-dimensional quadratic double Weyl semimetal is stable for compressive strains up to 6.64%. The system transforms into a trivial semimetal with further increasing strain, where the phase boundary is a two-dimensional triple degenerate semimetal state. Furthermore, the Kane-Mele tight-binding model calculations show that the quadratic double Weyl phase is derived from the competition between the Rashba SOC and the proximity-effect-enhanced intrinsic SOC. On the other hand, by breaking mirror symmetry, the quadratic double Weyl semimetal transforms into a quantum spin Hall insulator as well as a quantum valley Hall insulator phase. Thus, the Si/Bi heterostructure is an excellent platform for studying the exotic physics of two-dimensional double Weyl semimetal and other novel topological phases.

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↗