arXiv subjects

François M. Peeters

Publications and source records attributed to François M. Peeters.

At least 19 recordsLinked to original sources

arXiv2026

Coupled anisotropic weak topological states and Floquet mixed-parity altermagnetism in two-dimensional Su-Schrieffer-Heeger models

Su-Schrieffer-Heeger (SSH) topological systems and altermagnetic (AM) states are two important research areas in condensed matter physics. Realizing the coupled states between the SSH lattices and AM phanse in a single syetem remains challenging. However, the Floquet engineering change it. Our work constructs five two-dimensional-(2D-) SSH models to describe the coupled phases of SSH weak topological state and AM order by tight-binding (TB) method. The evolution of band structures, spin-splitting, and topological phase transitions under the circularly polarized light (CPL) and relative atomic displacement (RAD) in 2D SSH lattices were systematically investigated. The results reveal that the inequality of hopping parameters (t1 and t2) serves as the fundamental origin of SSH topological states and AM order. For the 2D nonmagnetic state, anisotropic weak topological states with Zak phase governed edge states are realized by unit cell selection, similar to the conventional 1D SSH model. The collinear antiferromagnetic state preserves the spin-degenerate band structure and intrinsic weak topological properties. Furthermore, the Floquet engineering introduces the AM phase of odd-parity p-wave while the RAD introduces the AM phase of even-parity d-wave. By combining the two effects, the mixed-parity (non-odd/non-even parity) AM phase could be realized, achieving the simultaneous control of the light field of spin-splitting and topological edge states. The physical mechanisms of Floquet engineering and RAD for the 2D rectangular SSH lattice are also from the inequality of t1 and t2, which can be not only fully understand by the TB methods, but also in good agreement with the first-principle calculations of 2D carbon-based materials. This work establishes an effective theoretical platform for coupling anisotropic SSH weak topological states and AM orders with multi-parities in 2D systems.

cond-mat.mtrl-sci↗

arXiv2024

Rectangular carbon nitrides C4N monolayers with a zigzag buckled structure: Quasi-one-dimensional Dirac nodal lines and topological flat edge states

Due to the flexibility of C and N atoms in forming different types of bonds, the prediction of new two-dimensional (2D) carbon nitrides is a hot topic in the field of carbon-based materials. Using first-principles calculations, we propose two C4N monolayers with a zigzag buckled (ZB) structure. The ZB C4N monolayers contain raised-C (raised-N) atoms with sp3 hybridization, different from the traditional 2D graphene-like carbon nitride materials with sp2 hybridization. Interestingly, the band structures of the ZB C4N monolayers exhibit quasi-one-dimensional (quasi-1D) Dirac nodal line that results from the corresponding quasi-1D structure of the zigzag carbon chains, which is essentially different from the more common ring-shaped nodal line. The quasi-1D Dirac nodal line exhibits the following features: (i) gapless Dirac points, (ii) varying Fermi velocity, and (iii) slightly curved band along the high-symmetry path. All these features are successfully explained by our proposed tight-binding model that includes interactions up to the third nearest-neighbor. The Fermi velocity of the 2D system can reach 105 m/s, which is promising for applications in high-speed electronic devices. The topological flat band structure determined by the Zak phase and band inversion of the corresponding 1D system is edge-dependent, which is corresponding to the Su-Schrieffer-Heeger model, providing to rich physical phenomena.

cond-mat.mtrl-sci↗

arXiv2023

Flattening conduction and valence bands for interlayer excitons in a moiré MoS$_2$/WSe$_2$ heterobilayer

We explore the flatness of conduction and valence bands of interlayer excitons in MoS$_2$/WSe$_2$ van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moiré pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moiré potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the $Γ$-point and the band flattening are \textit{reduced} with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moiré hole, and (ii) that the moiré depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moiré twistronics, while also revealing alternate feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand.

cond-mat.mes-hall↗

arXiv2021

Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting property, and tunable topological states in two-dimensional rare-earth-metal dinitrides

As the bulk single-crystal MoN2/ReN2 with a layered structure was successfully synthesized in experiment, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth-metal (Rem) elements and propose seven stable Rem dinitride monolayers with a 1T structure, namely 1T-RemN2. These monolayers have a ferromagnetic ground state with in-plane magnetization. Without spin-orbit coupling (SOC) effect, the band structures are spin-polarized with Dirac points at the Fermi level. Remarkably, the 1T-LuN2 monolayer shows an isotropic magnetic anisotropy energy in the xy-plane with in-plane magnetization, indicating easy tunability of the magnetization direction. When rotating the magnetization vector in the xy-plane, our proposed model can accurately describe the variety of the SOC band gap and two topological states (Weyl-like semimetal and Chern insulator states) appear with tunable properties. The Weyl-like semimetal state is a critical point between the two Chern insulator states with opposite sign of the Chern numbers. The large nontrivial band gap (up to 60.3 meV) and the Weyl-like semimetal state are promising for applications in spintronic devices.

cond-mat.mtrl-sci↗

arXiv2021

Coulomb impurity on a Dice lattice: atomic collapse and bound states

The modification of the quantum states in a Dice lattice due to a Coulomb impurity are investigated. The energy band structure of a pristine Dice lattice consists of a Dirac cone and a flat band at the Dirac point. We use the tight binding formalism and find that the flat band states transform into a set of discrete bound states whose electron density is localized on a ring around the impurity mainly on two of the three sublattices. The energy is proportional to the strength of the Coulomb impurity. Beyond a critical strength of the Coulomb potential atomic collapse states appear that have some similarity with those found in graphene with the difference that the flat band states contribute with an additional ring-like electron density that is spatially decoupled from the atomic collapse part. At large value of the strength of the Coulomb impurity the flat band bound states anti-cross with the atomic collapse states.

cond-mat.mes-hall↗

arXiv2021

Effective Landé factors for an electrostatically defined quantum point contact in silicene

The transconductance and effective Landé $g^*$ factors for a quantum point contact defined in silicene by the electric field of a split gate is investigated. The strong spin-orbit coupling in buckled silicene reduces the $g^*$ factor for in-plane magnetic field from the nominal value 2 to around 1.2 for the first- to 0.45 for the third conduction subband. However, for perpendicular magnetic field we observe an enhancement of $g^*$ factors for the first subband to 5.8 in nanoribbon with zigzag and to 2.5 with armchair edge. The main contribution to the Zeeman splitting comes from the intrinsic spin-orbit coupling defined by the Kane-Mele form of interaction.

cond-mat.mes-hall↗

arXiv2020

Asymmetric versus symmetric $\rm{HgTe/Cd_{x}Hg_{1-x}Te}$ double quantum wells: Band gap tuning without electric field

We investigate the electron states in double asymmetric $\rm{HgTe/Cd_{x}Hg_{1-x}Te}$ quantum wells grown along the $[001]$ direction. The subbands are computed by means of the envelope function approximation applied to the 8-band Kane $\bf{k}\cdot\bf{p}$ model. The asymmetry of the confining potential of the double quantum wells results in a gap opening which is absent in the symmetric system where it can only be induced by an applied electric field. The band gap and the subbands are affected by spin-orbit coupling which is a consequence of the asymmetry of the confining potential. The electron-like and hole-like states are mainly confined in different quantum wells, and the enhanced hybridization between them opens a spin-dependent hybridization gap at a finite in-plane wavevector. We show that both the ratio of the widths of the two quantum wells and the mole fraction of the $\rm{Cd_{x}Hg_{1-x}Te}$ barrier control both the energy gap between the hole-like states and the hybridization gap. The energy subbands are shown to exhibit inverted ordering, and therefore a nontrivial topological phase could emerge in the system.

cond-mat.mes-hall↗

arXiv2020

PAI-graphene: a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones

Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of $7.0 \times 10^{5}$ m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at $Γ$ leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations.

cond-mat.mtrl-sci↗

arXiv2019

Confined electron states in two-dimensional HgTe in magnetic field: Quantum-dot versus quantum-ring behavior

We investigate the electron states and optical absorption in square- and hexagonal-shaped two-dimensional (2D) HgTe quantum dots and quantum rings in the presence of a perpendicular magnetic field. The electronic structure is modeled by means of the $sp^3d^5s^*$ tight-binding method within the nearest-neighbor approximation. Both bulklike and edge states appear in the energy spectrum. The bulklike states in quantum rings exhibit Aharonov-Bohm oscillations in magnetic field, whereas no such oscillations are found in quantum dots, which is ascribed to the different topology of the two systems. When magnetic field varies, all the edge states in square quantum dots appear as quasibands composed of almost fully flat levels, whereas some edge states in quantum rings are found to oscillate with magnetic field. However, the edge states in hexagonal quantum dots are localized like in rings. The absorption spectra of all the structures consist of numerous absorption lines, which substantially overlap even for small line broadening. The absorption lines in the infrared are found to originate from transitions between edge states. It is shown that the magnetic field can be used to efficiently tune the optical absorption of HgTe 2D quantum dot and quantum ring systems.

cond-mat.mes-hall↗

arXiv2018

Acoustic plasmons at the crossover between the collisionless and hydrodynamic regimes in two-dimensional electron liquids

Hydrodynamic flow in two-dimensional electron systems has so far been probed only by dc transport and scanning gate microscopy measurements. In this work we discuss theoretically signatures of the hydrodynamic regime in near-field optical microscopy. We analyze the dispersion of acoustic plasmon modes in two-dimensional electron liquids using a non-local conductivity that takes into account the effects of (momentum-conserving) electron-electron collisions, (momentum-relaxing) electron-phonon and electron-impurity collisions, and many-body interactions beyond the celebrated Random Phase Approximation. We derive the dispersion and, most importantly, the damping of acoustic plasmon modes and their coupling to a near-field probe, identifying key experimental signatures of the crossover between collisionless and hydrodynamic regimes.

cond-mat.mes-hall↗

arXiv2018

Quantum anomalous Hall effect in stable 1T-YN$_2$ monolayer with a large nontrivial band gap and high Chern number

The quantum anomalous Hall (QAH) effect is a topologically nontrivial phase, characterized by a non-zero Chern number defined in the bulk and chiral edge states in the boundary. Using first-principles calculations, we demonstrate the presence of the QAH effect in 1T-YN$_2$ monolayer, which was recently predicted to be a Dirac half metal without spin-orbit coupling (SOC). We show that the inclusion of SOC opens up a large nontrivial band gap of nearly $0.1$ eV in the electronic band structure. This results in the nontrivial bulk topology which is confirmed by the calculation of Berry curvature, anomalous Hall conductance and the presence of chiral edge states. Remarkably, a high Chern number $C = 3$ is found, and there are three corresponding gapless chiral edge states emerging inside the bulk gap. Our results open a new avenue in searching for QAH insulators with high temperature and high Chern numbers, which can have nontrivial practical applications.

cond-mat.mtrl-sci↗

arXiv2018

New Nanoporous Graphyne Monolayer as Nodal Line Semimetal: Double Dirac Points with an Ultrahigh Fermi Velocity

Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H4,4,4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its energy is much lower than that of some experimental carbon materials and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H4,4,4-graphyne exhibits double Dirac points along the high symmetry points and the corresponding Fermi velocities (1.04~1.27 * 106 m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H4,4,4-graphyne forms a moiré superstructure when placed on top of a BN substrate, while keeping the double Dirac points. These properties make H4,4,4-graphyne a promising semimetal material for applications in high-speed electronic devices.

cond-mat.mtrl-sci↗

arXiv2018

Electron pairing: from metastable electron pair to bipolaron

Starting from the shell structure in atoms and the significant correlation within electron pairs, we distinguish the exchange-correlation effects between two electrons of opposite spins occupying the same orbital from the average correlation among many electrons in a crystal. In the periodic potential of the crystal with lattice constant larger than the effective Bohr radius of the valence electrons, these correlated electron pairs can form a metastable energy band above the corresponding single-electron band separated by an energy gap. In order to determine if these metastable electron pairs can be stabilized, we calculate the many-electron exchange-correlation renormalization and the polaron correction to the two-band system with single electrons and electron pairs. We find that the electron-phonon interaction is essential to counterbalance the Coulomb repulsion and to stabilize the electron pairs. The interplay of the electron-electron and electron-phonon interactions, manifested in the exchange-correlation energies, polaron effects, and screening, is responsible for the formation of electron pairs (bipolarons) that are located on the Fermi surface of the single-electron band.

cond-mat.str-el↗

arXiv2017

New Group V Elemental Bilayers: A Tunable Structure Model with 4,6,8-atom Rings

Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers with group V elements (Bi, Sb, As). Our study reveals the dynamical stability of 4, 6, and 8-atom ring structures, demonstrating their possible coexistence in such bilayer systems. The proposed structures for Sb and As are large-gap semiconductors that are potentially interesting for applications in future nanodevices. The Bi structures have nontrivial topological properties with a large and direct nontrivial band gap. The nontrivial gap is shown to arise from a band inversion at the Brillouin zone center due to the strong intrinsic spin-orbit coupling (SOC) in Bi atoms. Moreover, we demonstrate the possibility to tune the properties of these materials by enhancing the ratio of 6-atom rings to 4 and 8-atom rings, which results in wider nontrivial band gaps and lower formation energies.

cond-mat.mtrl-sci↗

arXiv2016

Carbon-Rich Carbon Nitride Monolayers with Dirac Cones: Dumbbell C4N

Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp3. Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone.

cond-mat.mtrl-sci↗

arXiv2016

Gallium Bismuth Halides GaBi-X2 (X= I, Br, Cl) Monolayers with Distorted Hexagonal Framework: Novel Room-Temperature Quantum Spin Hall Insulators

Quantum Spin Hall (QSH) insulators with a large topologically nontrivial bulk gap are crucial for future applications of the QSH effect. Among these, group III-V monolayers and their halides with chair structure (regular hexagonal framework, RHF) were widely studied. Using first-principles calculations, we propose a new structure model for the functionalized group III-V monolayers, which consist of rectangular GaBi-X2 (X=I, Br, Cl) monolayers with a distorted hexagonal framework (DHF). These structures have a much lower energy than the GaBi-X2 monolayers with chair structure. Remarkably, the DHF GaBi-X2 monolayers are all QSH insulators, which exhibit sizeable nontrivial band gaps ranging from 0.17 eV to 0.39 eV. Those band gaps can be widely tuned by applying different spin-orbit coupling (SOC) strengths, resulting in a distorted Dirac cone.

cond-mat.mtrl-sci↗

arXiv2016

Nitrogenated, Phosphorated and Arsenicated Monolayer Holey Graphenes

Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C$_2$N) [Mahmood \textit{et al., Nat. Comm.}, 2015, \textbf{6}, 6486], electronic, magnetic, and mechanical properties of nitrogenated (C$_2$N), phosphorated (C$_2$P) and arsenicated (C$_2$As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C$_2$N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from C$_2$N to C$_2$As structure. Remarkably, all the holey monolayers are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C$_2$N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C$_2$N, C$_2$P and C$_2$As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C$_2$N, C$_2$P and C$_2$As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics.

cond-mat.mtrl-sci↗

arXiv2015

Chiral properties of topological-state loops

The angular momentum quantization of chiral gapless modes confined to a circularly shaped interface between two different topological phases is investigated. By examining several different setups, we show analytically that the angular momentum of the topological modes exhibits a highly chiral behavior, and can be coupled to spin and/or valley degrees of freedom, reflecting the nature of the interface states. The energies and the magnetic moments corresponding to these states can be understood from a semiclassical picture. These loops can be viewed as building blocks for artificial magnets with tunable and highly diverse properties.

cond-mat.mes-hall↗