arXiv subjects

Jiawang Hong

Publications and source records attributed to Jiawang Hong.

At least 19 recordsLinked to original sources

arXiv2025

Incipient ionic conductors: Ion-constrained lattices achieving superionic-like thermal conductivity by extreme anharmonicity

Phonon liquid-like thermal conduction in the solid state enables superionic conductors to serve as efficient thermoelectric device candidates. While liquid-like motion of ions effectively suppresses thermal conductivity (\kappa), their high mobility concurrently triggers material degradation due to undesirable ion migration and consequent metal deposition, making it still a challenge to balancing low \kappa and high stability. Here, we report a superionic-like thermal transport alongside restricted long-range ion migration in CsCu_2I_3 with incipient ionic conduction, using synchrotron X-ray diffraction, inelastic X-ray scattering, and machine-learning potential-based simulations. We reveal that the Cu ions exhibit confined migration between CuI_4 tetrahedra at high temperatures, displaying extreme anharmonicity of dominated phonons beyond conventional rattling and comparable to that in superionic conductorsl. Consequently, a glass-like \kappa (~0.3 W m^{-1} K^{-1} at 300 K) following the relationship of \kappa ~ T^{0.17}, was achieved along the x-direction, where Cu ion migration is three oders of magnitude lower than in superionic conductors. These results highlight the advantage of incipient ionic conductors in simultaneously maintaining both low \kappa and high stability, elucidate the thermal transport mechanism via ion migration constraints, and pave an effective pathway toward ultralow thermal conductivity in ionic conductors.

cond-mat.mtrl-sci↗

arXiv2025

Low and Anisotropic Thermal Conductivity in Mixed-Valent Sn$_2$S$_3$

Compounds of Sn, such as SnSe and SnS, exhibit novel phonon characteristics and low thermal conductivity, making them emerging star materials in the thermoelectric family. In this work, through the Boltzmann transport equation scheme and the Wigner thermal transport model, quasi-1D mixed-valent Sn$_2$S$_3$ were found to exhibit a low thermal conductivity along c-axis with a weak temperature dependence. The low thermal conductivity is attributed to the anharmonic rattling vibrations of weakly bonded Sn(II) atoms, which are influenced by the coulomb interaction of lone pairs at adjacent Sn(II) atoms. The rattling of Sn(II) induces low-frequency flat optical phonons and avoids crossing behavior. The atomic displacements and mean square displacement (MSD) analysis reveal that Sn(II) atoms exhibit significantly greater and anisotropic displacements compared to Sn(IV) and S, confirming that Sn(II) behaves as a rattler. The results obtained from this work suggest an opportunity to discover low thermal conductivity in mixed-valent compounds.

cond-mat.mtrl-sci↗

arXiv2025

Polarization Vortices in a Ferromagnetic Metal via Twistronics

Recent advances in moire engineering provide new pathways for manipulating lattice distortions and electronic properties in low-dimensional materials. Here, we demonstrate that twisted stacking can induce dipolar vortices in metallic SrRuO3 membranes, despite the presence of free charges that would normally screen depolarizing fields and dipole-dipole interactions. These polarization vortices are correlated with moire-periodic flexoelectricity induced by shear strain gradients, and exhibit a pronounced dependence on the twist angle. In addition, multiferroic behavior emerges below the ferromagnetic Curie temperature of the films, whereby polarization and ferromagnetism coexist and compete, showing opposite twist-angle dependencies of their respective magnitudes. Density functional theory calculations provide insights into the microscopic origin of these observations. Our findings extend the scope of polarization topology design beyond dielectric materials and into metals.

cond-mat.mtrl-sci↗

arXiv2025

Nonlinear Breakdown of Antisymmetric Flexoelectric Coupling

Flexoelectric coupling is conventionally regarded as antisymmetric, such that reversing the strain gradient reverses the polarization direction while preserving its magnitude. Here we report that this antisymmetric coupling breaks down in noncentrosymmetric single crystals driven by large strain gradients, where nonlinearity becomes operative. Harmonic-resolved measurements reveal robust even-order flexoelectric harmonics that are forbidden in antisymmetric systems, as well as the three-wave mixing indicative of symmetry breaking under dual-frequency excitation. These frequency-relevant generations provide evidence for asymmetric flexoelectricity in the nonlinear regime. A reconstructed nonlinear constitutive framework consistently accounts for all observations by incorporating even-order strain-gradient terms. Our findings establish asymmetric flexoelectricity as an intrinsic electromechanical response and uncover a symmetry-breaking mechanism in flexoelectricity.

cond-mat.mtrl-sci↗

arXiv2025

First-Principles Investigation of Auxetic Piezoelectric Effect in Nitride Perovskites

The recently reported auxetic piezoelectric effect, which acts as the electrical counterpart of the negative Poisson's ratio, is of significant technical importance for applications in acoustic wave devices. However, this electric auxetic effect has not yet been reported in perovskite systems. In this work, we employ first-principles calculations to investigate the piezoelectric properties of six polar nitride perovskites with the chemical formula ABN3 (A = La, Sc, Y; B = W, Mo). Among these, all compounds except ScMoN3 exhibit the auxetic piezoelectric effect, which is characterized by an unusually positive transverse piezoelectric coefficient, along with a positive longitudinal piezoelectric coefficient. This behavior is in sharp contrast to previously reported results in HfO2, where both the longitudinal and transverse piezoelectric coefficients are negative. These unusual positive transverse piezoelectric coefficients originate from the domination of the positive internal-strain contribution. We further confirm the auxetic piezoelectric effect with finite electric field calculations. Our research enriches the understanding of the piezoelectric properties of nitride perovskites and provides a new compositional space for the design of novel auxetic piezoelectric materials.

cond-mat.mtrl-sci↗

arXiv2025

Enhanced Charge Transport in A-site Ordered Perovskite Derivatives A2A'Bi2I9 (A = Cs; A'= Ag, Cu): A First-Principles Study

Recent experiments have synthesized Cs2AgBi2I9 by partially substituting Cs+ with Ag+ at the A-site of Cs3Bi2I9, resulting in enhanced charge transport properties compared to Cs3Bi2I9. However, the atomic-scale mechanisms behind this enhancement remain unclear. In this work, we investigate the carrier transport mechanisms in Cs2A'Bi2I9 (A' = Ag, Cu) using first-principles calculations and Boltzmann transport calculations. Our results reveal that A-site ordered Cs2A'Bi2I9 exhibits carrier mobilities that are 3-4 times higher than those of Cs3Bi2I9 within the 100-500 K temperature range. We identify polar phonon scattering as the dominant mechanism limiting mobility. Furthermore, the enhanced out-of-plane carrier mobility in Cs2A'Bi2I9, particularly between 100 and 200K, leads to reduced mobility anisotropy. These improvements are mainly due to the shorter A'-I bond lengths and increased Ag+/Cu+ s-I p orbital coupling. Notably, substitution with Cu+ results in a further reduction in the band gap and enhanced hole mobility compared to Ag+ substitution in Cs3Bi2I9. Further analysis reveals that the significant increase in carrier mobility in Cs2A'Bi2I9 can be largely explained by the smaller carrier effective masses (m*) and weaker Fr\"ohlich coupling strengths ({\alpha}), resulting in a lower polar mass {\alpha}(m*/me), compared to Cs3Bi2I9. Our study provides valuable insights into the transport properties of Bi-based perovskite derivatives, paving the way for their future applications in optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2025

Polar Vortex Superstructure and Its Coupling with Correlated Electrons in Quasiperiodic Moire Crystal

Nanoscale polar structures are significant for understanding polarization processes in low-dimensional systems and hold potential for developing high-performance electronics. Here, we demonstrate a polar vortex superstructure arising from the reconstructed moir\'e patterns in twisted bilayer graphene aligned with hexagonal boron nitride. Scanning tunneling microscopy reveals spatially modulated charge polarization, while theoretical simulations indicate that the in-plane polarization field forms an array of polar vortices. Notably, this polar field is gate-tunable, exhibiting an unconventional gate-tunable polar sliding and screening process. Moreover, its interaction with electron correlations in twisted bilayer graphene leads to modulated correlated states. Our findings establish moir\'e pattern reconstruction as a powerful strategy for engineering nanoscale polar structures and emergent quantum phases in van der Waals materials.

cond-mat.mes-hall↗

arXiv2024

A single-phase epitaxially grown ferroelectric perovskite nitride

The integration of ferroelectrics with semiconductors is crucial for developing functional devices, such as field-effect transistors, tunnel junctions, and nonvolatile memories. However, the synthesis of high-quality single-crystalline ferroelectric nitride perovskites has been limited, hindering a comprehensive understanding of their switching dynamics and potential applications. Here we report the synthesis and characterizations of epitaxial single-phase ferroelectric cerium tantalum nitride (CeTaN3) on both oxides and semiconductors. The polar symmetry of CeTaN3 was confirmed by observing the atomic displacement of central ions relative to the center of the TaN6 octahedra, as well as through optical second harmonic generation. We observed switchable ferroelectric domains in CeTaN3 films using piezo-response force microscopy, complemented by the characterization of square-like polarization-electric field hysteresis loops. The remanent polarization of CeTaN3 reaches approximately 20 uC/cm2 at room temperature, consistent with theoretical calculations. This work establishes a vital link between ferroelectric nitride perovskites and their practical applications, paving the way for next-generation information and energy-storage devices with enhanced performance, scalability, and manufacturability.

cond-mat.mtrl-sci↗

arXiv2024

Identifying Highly Deformable van der Waals Layered Chalcogenides with Superior Thermoelectric Performance Using Deformability Factors and Interpretable Machine Learning

Van der Waals layered chalcogenide-based flexible thermoelectric devices show great potential for applications in wearable electronics. However, materials that are both highly deformable and exhibit superior thermoelectric performance are extremely limited. There is an urgent need for methods that can efficiently predict both deformability and thermoelectric performance to enable high-throughput screening of these materials. In this study, over 1000 van der Waals layered chalcogenides were high-throughput screened from material databases, the deformability of which were predicted with our previously developed deformability factor. An accurate and efficient model based on machine learning methods were developed to predict the thermoelectric properties. Several candidate materials with both deformability and thermoelectric potential were successfully discovered. Among them, NbSe2Br2 was verified by first principles calculations, achieving ZTmax value of 1.35 at 1000K, which is currently the highest value among flexible inorganic thermoelectric materials. And the power factor value of 8.1 {\mu}Wcm-1K-2 at 300K also surpassed most organic and inorganic flexible thermoelectric materials. Its high deformability mainly attributed to the small slipping energy that allows interlayer slip and the small in-plane modulus that allows deformation before failure. The high ZTmax is mainly contributed by the extremely low thermal conductivity and the high Seebeck coefficient along the out-of-plane direction at high temperature. The high power factor at room temperature is mainly comes from the high conductivity in the in-plane direction. This study is expected to accelerate the development and application of flexible thermoelectric devices based on inorganic semiconductor materials.

cond-mat.mtrl-sci↗

arXiv2024

Local Manipulation of Skyrmion Lattice in Fe3GaTe2 at Room Temperature

Motivated by advances in spintronic devices, an extensive exploration is underway to uncover materials that host topologically protected spin textures, exemplified by skyrmions. One critical challenge involved in the potential application of skyrmions in van der Waals (vdW) materials is the attainment and manipulation of skyrmions at room temperature. In this study, we report the creation of intrinsic skyrmion state in van der Waals ferromagnet Fe3GaTe2. By employing variable temperature magnetic force microscopy, the skyrmion lattice can be locally manipulated on Fe3GaTe2 flake. The ordering of skyrmion state is further analyzed. Our result suggest Fe3GaTe2 emerges as a highly promising contender for the realization of skyrmion-based layered spintronic memory devices.

cond-mat.mtrl-sci↗

arXiv2024

Flexomagnetoelectric effect in Sr2IrO4 thin films

Symmetry engineering is explicitly effective to manipulate and even create phases and orderings in strongly correlated materials. Flexural stress is universally practical to break the space-inversion or time-reversal symmetry. Here, by introducing strain gradient in a centrosymmetric antiferromagnet Sr2IrO4, the space-inversion symmetry is broken accompanying a non-equivalent O p-Ir d orbital hybridization along z axis. Thus, emergent polar phase and out-of-plane magnetic moment have been simultaneously observed in these asymmetric Sr2IrO4 thin films, which both are absent in its ground state. Furthermore, upon the application of magnetic field, such polarization can be controlled by modifying the occupied d orbitals through spin-orbit interaction, giving rise to a flexomagnetoelectric effect. This work provides a general strategy to artificially design multiple symmetries and ferroic orderings in strongly correlated systems.

cond-mat.str-el↗

arXiv2021

Phonon anharmonicity: a pertinent review of recent progress and perspective

Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is critical for developing better functional and energy materials. In recent years, a variety of novel behaviors in condense matters are driven by phonon anharmonic effects in some way or another, such as soft mode phase transition, negative thermal expansion, multiferroicity, ultralow thermal conductivity or high thermal resistance, and high-temperature superconductivity, etc. All these properties have endowed anharmonicity with many promising applications and provided remarkable opportunities for developing anharmonicity engineering, regulating heat transport towards excellent performance in materials. In this work, we review the recent development of the study on phonon anharmonic effect and summarize its origination, influence and mechanism, research methods, and applications. Besides, the remaining challenges, future trends, and prospects of phonon anharmonicity are also put forward.

cond-mat.mtrl-sci↗

arXiv2021

Zero Poisson' s Ratio and Suppressed Mechanical Anisotropy in BP/SnSe Van der Waals Heterostructure: A First-principles Study

Black phosphorene and its analogs have attracted intensive attention due to their unique puckered structures, anisotropic characteristics, and negative Poisson's ratio. The van der Waals heterostructures assembly by stacking different materials may show novel physical properties which the parent materials don't possess. In this work, the first-principles calculations were performed to study the mechanical properties of the BP/SnSe van der Waals heterostructure. Interestingly, a near-zero Poisson's ratio vzx was found in BP/SnSe heterostructure. In addition, compared to the parent materials BP and SnSe with strong in-plane anisotropic mechanical properties, the BP/SnSe heterostructure shows strongly suppressed anisotropy. Our findings suggest that the vdW heterostructure could show quite different mechanical properties from the parent materials and provide new opportunities for the mechanical applications of the heterostructures.

cond-mat.mtrl-sci↗

arXiv2021

Giant Anisotropic in-Plane Thermal Conduction Induced by Anomalous Phonons in Nearly-Equilaterally Structured PdSe2

In two-dimensional materials, structure difference induces the difference in phonon dispersions, leading to the anisotropy of in-plane thermal transport. Here, we report an exceptional case in layered PdSe2, where the bonding, force constants, and lattice constants are nearly-equal along the in-plane crystallographic axis directions. The phonon dispersions show significant differences between the Gamma-X and Gamma-Y directions, leading to the anisotropy of in-plane thermal conductivity with a ratio up to 1.8. Such anisotropy is not only unexpected in equilaterally structured (in-plane) materials but also comparable to the record in the non-equilaterally structured material reported to date. By combining inelastic X-ray scattering and first-principles calculations, we attribute such anisotropy to the low-energy phonons along Gamma-X, in particular, their lower group velocities and "avoided-crossing" behavior. The different bucking structures between a- (zigzag-type) and b-axis (flat-type) are mainly responsible for the unique phonon dynamics properties of PdSe2. The present results illustrate the unusual thermal conduction mechanism of the equilaterally structured materials and provide valuable insights on thermal management in electronic devices.

cond-mat.mtrl-sci↗

arXiv2021

Matryoshka Phonon Twinning in alpha-GaN

Understanding lattice dynamics is crucial for effective thermal management in high-power electronic devices because phonons dominate thermal transport in most semiconductors. This study utilizes complementary inelastic X-ray and neutron scattering techniques and reports the temperature-dependent phonon dynamics of alpha-GaN, one of the most important third-generation power semiconductors. A prominent Matryoshka phonon dispersion is discovered with the scattering tools and confirmed by the first-principles calculations. Such Matryoshka twinning throughout the three-dimension reciprocal space is demonstrated to amplify the anharmonicity of the related phonon modes through creating abundant three-phonon scattering channels and cutting the phonon lifetime of affected modes by more than 50%. Such phonon topology effectively contributes to the reduction of the in-plane thermal transport, thus the anisotropic thermal conductivity of alpha-GaN. The results not only have significant implications for engineering the thermal performance and other phonon-related properties of alpha-GaN, but also offer valuable insights on the role of anomalous phonon topology in thermal transport of other technically important semiconductors.

cond-mat.mtrl-sci↗

arXiv2021

Band-Edge Orbital Engineering of Perovskite Semiconductors for Optoelectronic Applications

Lead (Pb) halide perovskites have achieved great success in recent years due to their excellent optoelectronic properties, which is largely attributed to the lone-pair s orbital-derived antibonding states at the valence band edge. Guided by the key band-edge orbital character, a series of ns2-containing (i.e., Sn2+, Sb3+, Bi3+) Pb-free perovskite alternatives have been explored as potential photovoltaic candidates. On the other hand, based on the band-edge orbital components (i.e., M2+ s and p/X- p orbitals), a series of strategies have been proposed to optimize their optoelectronic properties by modifying the atomic orbitals and orbital interactions. Therefore, understanding the band-edge electronic features from the recently reported halide perovskites is essential for future material design and device optimization. Here, this Perspective first attempts to establish the band-edge orbital-property relationship using a chemically intuitive approach, and then rationalizes their superior properties and understands the trends in electronic properties. We hope that this Perspective will provide atomic-level guidance and insights toward the rational design of perovskite semiconductors with outstanding optoelectronic properties.

cond-mat.mtrl-sci↗

arXiv2021

The Observation of Ferroelastic and Ferrielectric Domains in AgNbO3 Single Crystal

Compared to AgNbO3 based ceramics, the experimental investigations on the single crystalline AgNbO3, especially the ground state and ferroic domain structures, are not on the same level. Here in this work, based on successfully synthesized AgNbO3 single crystal using flux method, we observed the coexistence of ferroelastic and ferrielectric domain structures by a combination study of polarized light microscopy and piezoresponse force microscope, this finding may provide a new aspect for studying AgNbO3. The result also suggests a weak electromechanical response from the ferrielectric phase of AgNbO3 which is also supported by the transmission electron microscope characterization. Our results reveal that the AgNbO3 single crystal is in a polar ferrielectric phase at room temperature, clarifying its ground state which is controversial from the AgNbO3 ceramic materials.

cond-mat.mtrl-sci↗

arXiv2020

Giant Polarization and Abnormal Flexural Deformation in Bent Freestanding Perovskite Oxides

Recent realizations of ultrathin freestanding perovskite oxides offer a unique platform to probe novel properties in two-dimensional oxides. Here, we observed a giant flexoelectric response in freestanding BiFeO3 and SrTiO3 in their bent state arising from strain gradients up to 4x10e7/m, suggesting a promising approach for realizing extremely large polarizations. Additionally, a substantial reversible change in thickness was discovered in bent freestanding BiFeO3, which implies an unusual bending-expansion/shrinkage and thickness-dependence Poisson's ratios in this ferroelectric membrane that has never been seen before in crystalline materials. Our theoretical modeling reveals that this unprecedented flexural deformation within the membrane is attributable to a flexoelectricity-piezoelectricity interplay. The finding unveils intriguing nanoscale electromechanical properties and provides guidance for their practical applications in flexible nanoelectromechanical systems.

cond-mat.mtrl-sci↗