arXiv subjects

Mingxing Chen

Publications and source records attributed to Mingxing Chen.

At least 19 recordsLinked to original sources

arXiv2026

Phonon-Localization-Driven Decoupling of Dual-Channel Transport for Record-Low Intrinsic Lattice Thermal Conductivity

A fundamental bottleneck in pushing the intrinsic lattice thermal conductivity of inorganic crystalline solids to its lowest limit arises from the inherent competition between the particle-like propagation ($\kappa_{\mathrm{L}}^{\mathrm{P}}$) and wave-like tunneling ($\kappa_{\mathrm{L}}^{\mathrm{C}}$) channels. Herein, we demonstrate that phonon localization provides a robust pathway to decouple the dual-channel transport, achieving record-low $\kappa_{\mathrm{L}}$ in quasi-1D ternary helical crystals. Despite the structural complexity leading to densely populated phonon branches and thus inducing abundant coherent phonons, the weak interchain interactions and heavy elements compress numerous branches into highly localized, nearly dispersionless flat bands. Such strong localization simultaneously suppresses both the diagonal and off-diagonal components of the group velocity, thereby synergistically suppressing $\kappa_{\mathrm{L}}^{\mathrm{P}}$ and $\kappa_{\mathrm{L}}^{\mathrm{C}}$. Taking InSeI as an example, the interchain room-temperature $\kappa_{\mathrm{L}}^{\mathrm{P}}$ and $\kappa_{\mathrm{L}}^{\mathrm{C}}$ are 0.145 and 0.053 W/mK, respectively, yielding an ultralow total $\kappa_{\mathrm{L}}$ of 0.198 W/mK. Weaker interchain interactions further drive the room-temperature $\kappa_{\mathrm{L}}$ of GaSeI and AlSeI to record lows of 0.086 and 0.089 W/mK, respectively; these values even drop to 0.058 and 0.059 W/mK at 900 K. These findings provide useful insights into exploring the thermal conductivity limit in crystals.

cond-mat.mtrl-sci↗

arXiv2026

The ground state of CuInP$_2$S$_6$ thin films: A study of the deep potential method

The two-dimensional ferroelectric (FE) material CuInP$_2$S$_6$ (CIPS) has garnered considerable interest due to its out-of-plane ferroelectricity at room temperature. However, a notable discrepancy exists between experiments and density functional theory (DFT) calculations regarding the ground state of CIPS thin films: experiments suggest a state with net polarization, while DFT predicts an antiferroelectric (AFE) state as the lowest-energy state. Here, we investigate the stability of polarization states in CIPS thin films by combining first-principles calculations with the deep potential (DP) method. Our results reveal that for films thicker than the bilayer, an AFE state that has intralayer AFE ordering in the inner layers and intralayer FE ordering in the two surface layers has the lowest electronic energy. This state is significantly lower than the uniform FE state. In addition, we find that a ferrielectric (FiE) state with pure intralayer FE ordering is very close to the AFE state in energy. By using the DP model, we calculated the phonon free energy of CIPS thin films. For the monolayer, the intralayer FE ordering possesses a lower phonon free energy than the intralayer AFE ordering. This energetic preference for the intralayer FE ordering maintains as the thickness grows. Consequently, when the phonon-free energy is incorporated, the FiE state becomes energetically favorable over the AFE state for multilayers CIPS. Our findings demonstrate that the inclusion of vibrational entropy stabilizes the FiE state as the ground state in multilayers CIPS at finite temperatures, reconciling the previous discrepancy between experimental observations and DFT predictions. This insight is vital for understanding the FE properties of CIPS and its potential applications in devices.

cond-mat.mtrl-sci↗

arXiv2025

Unique Hierarchical Rotational Dynamics Induces Ultralow Lattice Thermal Conductivity in Cyanide-bridged Framework Materials

The pursuit of materials combining light constituent elements with ultralow lattice thermal conductivity ($\kappa_{\mathrm{L}}$) is crucial to advancing technologies like thermoelectrics and thermal barrier coatings, yet it remains a formidable challenge to date. Herein, we achieve ultralow $\kappa_{\mathrm{L}}$ in lightweight cyanide-bridged framework materials (CFMs) through the rational integration of properties such as the hierarchical vibrations exhibited in superatomic structures and rotational dynamics exhibited in perovskites. Unique hierarchical rotation behavior leads to multiple negative peaks in Gr\"uneisen parameters across a wide frequency range, thereby inducing pronounced negative thermal expansion and strong cubic anharmonicity in CFMs. Meanwhile, the synergistic effect between large four-phonon scattering phase space (induced by phonon quasi-flat bands and wide bandgaps) and strong quartic anharmonicity (associated with rotation modes) leads to giant quartic anharmonic scattering rates in these materials. Consequently, the $\kappa_{\mathrm{L}}$ of these CFMs decreases by one to two orders of magnitude compared to the known perovskites or perovskite-like materials with equivalent average atomic masses. For instance, the Cd(CN)$_{2}$, NaB(CN)$_{4}$, LiIn(CN)$_{4}$, and AgX(CN)$_{4}$ (X = B, Al, Ga, In) exhibit ultralow room-temperature $\kappa_{\mathrm{L}}$ values ranging from 0.35 to 0.81 W/mK. This work not only establishes CFMs as a novel and rich platform for studying extreme phonon anharmonicity, but also provides a new paradigm for achieving ultralow thermal conductivity in lightweight materials via the conscious integration of hierarchical and rotational dynamics.

cond-mat.mtrl-sci↗

arXiv2024

KPROJ: A Program for Unfolding Electronic and Phononic Bands

We introduce a program named KPROJ that unfolds the electronic and phononic band structure of materials modeled by supercells. The program is based on the $\textit{k}$-projection method, which projects the wavefunction of the supercell onto the ${\textbf{k}}$-points in the Brillouin zone of the artificial primitive cell. It allows for obtaining an effective "local" band structure by performing partial integration over the wavefunctions, e.g., the unfolded band structure with layer-projection for interfaces and the weighted band structure in the vacuum for slabs. The layer projection is accelerated by a scheme that combines the Fast Fourier Transform (FFT) and the inverse FFT algorithms. It is now interfaced with a few first-principles codes based on plane waves such as VASP, Quantum Espresso, and ABINIT. In addition, it also has interfaces with ABACUS, a first-principles simulation package based on numerical atomic basis sets, and PHONOPY, a program for phonon calculations.

cond-mat.mtrl-sci↗

arXiv2024

Evolution of flat bands in MoSe$_2$/WSe$_2$ moir\'e lattices: A study combining machine learning and band unfolding methods

Moir\'e lattices have served as the ideal quantum simulation platform for exploring novel physics due to the flat electronic bands resulting from the long wavelength moir\'e potentials. However, the large sizes of this type of system challenge the first-principles methods for full calculations of their electronic structures, thus bringing difficulties in understanding the nature and evolution of the flat bands. In this study, we investigate the electronic structures of moir\'e patterns of MoSe$_2$/WSe$_2$ by combining ab initio and machine learning methods. We find that a flat band with a bandwidth of about 5 meV emerges below the valence band edge at the K point for the H-stacking at a twist angle of 3.89$^{\circ}$ without spin-orbit coupling effect. Then, it shifts dramatically as the twist angle decreases and becomes about 20 meV higher than the valence band maximum for the twist angle of 3.15$^{\circ}$. Multiple ultra-flat bands emerge as the twist angle is reduced to 1.7$^{\circ}$. The spin-orbit coupling leads to a giant spin splitting comparable to that observed in the untwisted system (about 0.45 eV) and is nearly independent of twisting and stacking. As a result, the K-valley flat band remains the valence band maximum with the inclusion of spin-orbit coupling. Band unfolding reveals that the ultra-flat bands formed by the $\Gamma$ and K valleys show distinct behaviors. The $\Gamma$-valley flat bands are sensitive to the interlayer coupling, thus experiencing dramatic changes as the twist angle decreases. In contrast, the K-valley flat band, which shows a weak dependence on the interlayer coupling, is mainly modulated by structural reconstruction. Therefore, a relatively small angle (2.13$^{\circ}$) is required to generate the K-valley flat band, which experiences a transition from the honeycomb to the triangular lattice as the twist angle decreases.

cond-mat.mtrl-sci↗

arXiv2024

Combining intrinsic and sliding-induced polarizations for multistates in two dimensional ferroelectrics

Going beyond the bistability paradigm of the charge polarizations in ferroelectrics is highly desired for ferroelectric (FE) memory devices toward ultra-high-density information storage. Here, we propose to build multistates by combining the intrinsic and sliding-induced polarizations. The physics is that there is at least one order of magnitude difference in the energy barriers between these two types of polarization, which leads to a significant difference in the electric fields for reversing the polarization. This difference, along with the symmetry breaking, allows for a unique flipping mechanism involving layer-by-layer sliding followed by layer-by-layer flipping during the transformation of the multistates. As a result, six and ten switchable states can be achieved for the 1T" bilayers and trilayers, respectively. We further illustrate the concept in H-stacking bilayers and trilayers of 1T" transition-metal dichalcogenides by first-principles calculations. Our study provides a new route to design novel polarization states for developing next-generation memory devices.

cond-mat.mtrl-sci↗

arXiv2024

Ferroelectrically tunable topological phase transition in In$_2$Se$_3$ thin films

Materials with ferroelectrically switchable topological properties are of interest for both fundamental physics and practical applications. Using first-principles calculations, we find that stacking ferroelectric $α$-In$_2$Se$_3$ monolayers into a bilayer leads to polarization-dependent band structures, which yields polarization-dependent topological properties. Specifically, we find that the states with interlayer ferroelectric couplings are quantum spin Hall insulators, while those with antiferroelectric polarizations are normal insulators. We further find that In$_2$Se$_3$ trilayer and quadlayer exhibit nontrivial band topology as long as in the structure the ferroelectric In$_2$Se$_3$ bilayer is antiferroelectrically coupled to In$_2$Se$_3$ monolayers or other ferroelectric In$_2$Se$_3$ bilayer. Otherwise the system is topologically trivial. The reason is that near the Fermi level the band structure of the ferroelectric In$_2$Se$_3$ bilayer has to be maintained for the nontrivial band topology. This feature can be used to design nontrivial band topology for the thicker films by a proper combination of the interlayer polarization couplings. The topological properties can be ferroelectrically tunable using the dipole locking effect. Our study reveals switchable band topology in a family of natural ferroelectrics, which provide a platform for designing new functional devices.

cond-mat.mtrl-sci↗

arXiv2024

Doping induced multiferroicity and quantum anomalous Hall effect in $α$-In$_2$Se$_3$ thin films

In flat-band materials, the strong Coulomb interaction between electrons can lead to exotic physical phenomena. Recently, $α$-In$_2$Se$_3$ thin films were found to possess ferroelectricity and flat bands. In this work, using first-principles calculations, we find that for the monolayer, there is a Weyl point at $Γ$ in the flat band, where the inclusion of the spin-orbit coupling opens a gap. Shifting the Fermi level into the spin-orbit gap gives rise to nontrivial band topology, which is preserved for the bilayer regardless of the interlayer polarization couplings. We further calculate the Chern number and edge states for both the monolayer and bilayer, for which the results suggest that they become quantum anomalous Hall insulators under appropriate dopings. Moreover, we find that the doping-induced magnetism for In$_2$Se$_3$ bilayer is strongly dependent on the interlayer polarization coupling. Therefore, doping the flat bands in In$_2$Se$_3$ bilayer can also yield multiferroicity, where the magnetism is electrically tunable as the system transforms between different polarization states. Our study thus reveals that multiferroicity and nontrivial band topology can be unified into one material for designing multifunctional electronic devices.

cond-mat.mtrl-sci↗

arXiv2023

Polarization multistates in antiferroelectric van der Waals materials

The bistability of charge polarization in ferroelectric materials has long been the basis of ferroelectric devices. However, the ferroelectricity tends to be vanishing as the thickness of materials is reduced to a few nanometers or thinner due to the depolarization field. Instead, they show a paraelectric or an antiferroelectric ordering in the ultra-thin limit, which is unfavorable for their applications in devices. Here we uncover polarization multistates in thin films of van der Waals materials, in which the individual monolayers have an antiferroelectric ordering with out-of-plane polarizations. This property results from a unique combination of the polarization and layer degrees of freedom. Using first-principles calculations, we demonstrate that bilayers and trilayers of the CuInP$_2$S$_6$ family possess quintuple and septuple polarization states., respectively. Our climbing image nudged elastic band calculations for the bilayers and trilayers of CuInP$_2$S$_6$ and CuCrP$_2$S$_6$ further show that the states can be transformed into each other under appropriate external electric fields, for which a unique layer-selective half-layer-by-half-layer flipping mechanism governs the transformings. Our study opens up a door to design unusual polarization states using intrinsic degrees of freedom of layered antiferroelectrics for the next-generation ferroelectric devices that go beyond the bistability paradigm.

cond-mat.mtrl-sci↗

arXiv2023

Chiral topological metals with multiple types of quasiparticle fermions and large spin Hall effect in the SrGePt family materials

We present a prediction of chiral topological metals with several classes of unconventional quasiparticle fermions in a family of SrGePt-type materials in terms of first-principles calculations. In these materials, fourfold spin-3/2 Rarita-Schwinger-Weyl (RSW) fermion, sixfold excitation, and Weyl fermions coexist around the Fermi level as spin-orbit coupling is considered, and the Chern number for the first two kinds of fermions is the maximal value four. We found that large Fermi arcs from spin-3/2 RSW fermion emerge on the (010)-surface, spanning the whole surface Brillouin zone. Moreover, there exist Fermi arcs originating from Weyl points, which further overlap with trivial bulk bands. In addition, we revealed that the large spin Hall conductivity can be obtained, which attributed to the remarkable spin Berry curvature around the degenerate nodes and band-splitting induced by spin-orbit coupling. Our findings indicate that the SrGePt family of compounds provide an excellent platform for studying on topological electronic states and the intrinsic spin Hall effect.

cond-mat.mtrl-sci↗

arXiv2023

Ferroelectrically switchable magnetic multistates in MnBi$_2$Te$_4$(Bi$_2$Te$_3$)$_n$ and MnSb$_2$Te$_4$(Sb$_2$Te$_3$)$_n$ (n = 0, 1) thin films

Ferroelectric control of two-dimensional magnetism is promising in fabricating electronic devices with high speed and low energy consumption. The newly discovered layered MnBi$_2$Te$_4$(Bi$_2$Te$_3$)$_n$ and their Sb counterparts exhibit A-type antiferromagnetism with intriguing topological properties. Here, we propose to obtain tunable magnetic multistates in their thin films by ferroelectrically manipulating the interlayer magnetic couplings (IMCs) based on the Heisenberg model and first-principles calculations. Our strategy relies on that interfacing the thin films with appropriate ferroelectric materials can switch on/off an interlayer hopping channel between Mn-$e_g$ orbitals as the polarizations reversed, thus resulting in a switchable interlayer antiferromagnetism-to-ferromagnetism transition. On the other hand, the interface effect leads to asymmetric energy barrier heights for the two polarization states. These properties allow us to build ferroelectrically switchable triple and quadruple magnetic states with multiple Chern numbers in thin films. Our study reveals that ferroelectrically switchable magnetic and topological multistates in MnBi$_2$Te$_4$ family can be obtained by rational design for multifunctional electronic devices, which can also be applied to other two-dimensional magnetic materials.

cond-mat.mtrl-sci↗

arXiv2023

Vertical Ferroelectricity in Van der Waals Materials: Models and Devices

Ferroelectricity has a wide range of applications in functional electronics and is extremely important for the development of next-generation information storage technology, but it is difficult to achieve due to its special symmetry requirements. In this letter, based on van derWaals stacking, a generic model is proposed for realizing ferroelectric devices, where a freely movable center layer is packaged in two fixed and symmetrically stacked layers. In this model, the ferroelectric phase transition can be realized between the two equivalent and eccentric ground stacking-states with opposite polarizations. By means of first-principles calculations, taking the h-BN/h-BN/h-BN and h-BN/Graphene/h-BN as feasible models, we carefully evaluate the magnitude of ferroelectricity. The corresponding polarizations are estimated as 1.83 and 1.35 pC/m, respectively, which are comparable to the sliding ferroelectricity. Such a new tri-layer model of vertical ferroelectricity can be constructed by arbitrary van derWaals semiconducting materials, and usually holds low switching barrier. Optimized material combinations with remarkable polarization are highly expectable to be discovered from the huge candidate set for future information storage.

cond-mat.mtrl-sci↗

arXiv2023

Negative electrocaloric effect in nonpolar phases of perovskite over wide range of temperature

The electrocaloric effect (ECE) offers a promising alternative to the traditional gas compressing refrigeration due to its high efficiency and environmental friendliness. The unusual negative electrocaloric effect refers to the adiabatic temperature drops due to application of electric field, in contrast with the normal (positive) ECE, and provides ways to improve the electrocaloric efficiency in refrigeration cycles. However, negative ECE is unusual and requires a clear understanding of microscopic mechanisms. Here, we found unexpected and extensive negative ECE in nonpolar orthorhombic, tetragonal, and cubic phases of halide and oxide perovskite at wide range of temperature by means of first-principle-based large scale Monte Carlo methods. Such unexpected negative ECE originates from the octahedral tilting related entropy change rather than the polarization entropy change under the application of electric field. Furthermore, a giant negative ECE with temperature change of 8.6 K is found at room temperature. This giant and extensive negative ECE in perovskite opens up new horizon in the research of caloric effects and broadens the electrocaloric refrigeration ways with high efficiency.

cond-mat.mtrl-sci↗

arXiv2022

Two-dimensional hourglass Weyl nodal loop in monolayer Pb(ClO$_{2}$)$_{2}$ and Sr(ClO$_{2}$)$_{2}$

The hourglass fermions in solid-state materials have been attracting significant interest recently. However, realistic two-dimensional (2D) materials with hourglass-shaped band structures are still very scarce. Here, through the first-principles calculations, we identify the monolayer Pb(ClO$_{2}$)$_{2}$ and Sr(ClO$_{2}$)$_{2}$ materials as the new realistic materials platform to realize 2D hourglass Weyl nodal loop. We show that these monolayer materials possess an hourglass Weyl nodal loop circling around the $Γ$ point and Weyl nodal line on the Brillouin zone (BZ) boundary in the absence of spin-orbit coupling (SOC). Through the symmetry analysis, we demonstrate that the hourglass Weyl nodal loop and Weyl nodal line are protected by the nonsymmorphic symmetries, and are robust under the biaxial strains. When we include the SOC, a tiny gap will be opened in the hourglass nodal loop and nodal line, and the nodal line can be transformed into the spin-orbit Dirac points. Our results provide a new realistic material platform for studying the intriguing physics associated with the 2D hourglass Weyl nodal loop and spin-orbit Dirac points.

cond-mat.mtrl-sci↗

arXiv2021

Interface engineering of ferroelectricity in thin films of thiophosphate ABP 2 X 6 (A = Cu, Ag; B = In, Bi, Cr, V; and X = S, Se)

Two-dimensional ferroelectrics (FEs) are promising in the miniaturization of memory devices with ultra-high-density data storage and low power consumption. However, many thiophosphate monolayers, i.e., analogs of CuInP$_2$S$_6$ and referred to as ABP$_2$X$_6$, lose ferroelectricity and instead exhibit an antiferroelectric (AFE) or paraelectric ordering. We propose to tune the AFE ABP$_2$X$_6$ monolayers into the FE ordering through interface engineering. The mechanism is that there are couplings between the charge polarizations of the ABP$_2$X$_6$ monolayers and the local dipoles as well as the induced electronic polarizations in the substrate which have a tendency to stabilize the FE ordering. We further perform first-principles calculations for CuInP$_2$Se$_6$ and CuCrP$_2$S$_6$ monolayers and their van der Waals heterostructures. We find that an AFE CuInP$_2$Se$_6$ monolayer becomes FE as interfaced with graphene, MoS$_2$, and h-BN monolayers. In contrast, the CuCrP$_2$S$_6$ monolayer remains AFE since there is a large energy difference between the AFE and FE phases. Interfacing it with a MoTe$_2$ monolayer induces a metal-insulator transition for the heterostructure, whereas interfacing with a polar surface MgO(111) can drive it into FE. The interfacing effect can also be used to manipulate the FE properties of ABP$_2$X$_6$ multilayers. We further find that the AFE-to-FE transition is electrically switchable in these systems. In particular, it is accompanied by an indirect-direct band-gap transition for the CuInP$_2$Se$_6$ monolayer. Our study offers an effective approach to tune the FE and electronic properties of ABP$_2$X$_6$ thin films for applications in electronics and optoelectronics.

cond-mat.mtrl-sci↗

arXiv2021

Electrically switchable valley polarization, spin/valley filter, and valve effects in transition-metal dichalcogenide monolayers interfaced with two-dimensional ferromagnetic semiconductors

Electron valleys in transition-metal dichalcogenide monolayers drive novel physics and allow designing multifunctional architectures for applications. We propose to manipulate the electron valleys in these systems for spin/valley filter and valve devices through band engineering. Instead of the magnetic proximity effect that has been extensively used in previous studies, in our strategy, the electron valleys are directly coupled to the spin-polarized states of the two-dimensional ferromagnets. We find that this coupling results in a valley-selective gap opening due to the spin-momentum locking in the transition-metal dichalcogenide monolayers. This physics gives rise to a variety of unexpected electronic properties and phenomena including halfmetallicity, electrically switchable valley polarization, spin/valley filter and valve effects in the transition-metal dichalcogenide monolayers. We further demonstrate our idea in MoTe$_2$/CoCl$_2$ and CoCl$_2$/MoTe$_2$/CoCl$_2$ van der Waals heterojunctions based on first-principles calculations. Thus, our study provides a way of engineering the electron valleys in transition-metal dichalcogenide monolayers for new-concept devices.

cond-mat.mes-hall↗

arXiv2021

Bilayer twisting as a mean to isolate connected flat bands in a Kagome lattice through Wigner crystallization

The physics of flat band is novel and rich but difficult to access. In this regard, recently twisting of bilayer van der Waals (vdW)-bounded two-dimensional (2D) materials has attracted much attention, because the reduction of Brillouin zone will eventually lead to a diminishing kinetic energy. Alternatively, one may start with a 2D Kagome lattice, which already possesses flat bands at the Fermi level, but unfortunately these bands connect quadratically to other (dispersive) bands, leading to undesirable effects. Here, we propose, by first-principles calculation and tight-binding modeling, that the same bilayer twisting approach can be used to isolate the Kagome flat bands. As the starting kinetic energy is already vanishingly small, the interlayer vdW potential is always sufficiently large irrespective of the twisting angle. As such the electronic states in the (connected) flat bands become unstable against a spontaneous Wigner crystallization, which is expected to have interesting interplays with other flat-band phenomena such as novel superconductivity and anomalous quantum Hall effect.

cond-mat.mes-hall↗

arXiv2020

Interferences of electrostatic moiré potentials and bichromatic superlattices of electrons and excitons in transition metal dichalcogenides

Recent experimental progresses have demonstrated the great potential of electronic and excitonic moiré superlattices in transition metal dichalcogenides (TMDs) for quantum many-body simulations and quantum optics applications. Here we reveal that the moiré potential landscapes in the TMDs heterostructures have an electrostatic origin from the spontaneous charge transfer across the heterointerfaces dependent on the atomic registry. This allows engineering tunable multi-chromatic superlattices through the interference of moiré potentials from independently configurable heterointerfaces in multilayers. We show examples of bichromatic moiré potentials for valley electrons, holes, and interlayer trions in MX2/M'X'2/MX2 trilayers, which can be strain switched from multi-orbital periodic superlattices to quasi-periodic disordered landscape. The trilayer moiré also hosts two independently configurable triangular superlattices of neutral excitons with opposite electric dipoles. These findings greatly enrich the versatility and controllability of TMDs moiré as a quantum simulation platform.

cond-mat.mes-hall↗