Materials Science · Cross-listed from physics.geo-ph
High Resolution Microscopy and Raman Spectroscopic Studies on the Freshest Mukundpura Meteorite, Rajasthan, India: Presence of Nanodiamond
D. Chandrasekharam, U. Govind, R. P. Tripathi et al. (+4 more)
Carbonaceous Chondrites have special significance in the
stellar evolution and in particular in the
evolution of life on earth. The carbonaceous meteorite that fell in Mukundpura village, Jaipur, Rajasthan on 6th June 2017 is one such rare CM2 (Carbonaceous Chondrite) carbonaceous meteorite. We carried out high resolution scanning and transmission electron microscopic (TEM) studies on typical thin sections, showing abundant grains of iridium (Ir), pentlandite (NiS), and more interestingly crystalline carbon (C). These crystallite carbon grains resemble nanodiamond like signature in the freshest Mukundpura meteorite. The high-resolution Raman spectroscopic measurements are carried out on the crystalline carbon grains, showing well resolved three distinct peaks with a vibrational mode at 1315 cm-1, with the onset of a weak vibrational mode at 1150 cm^-1, substantiating the observation of nanocrystalline diamond in Mukundpura meteorite. The broad peak centered at 1360 cm^-1 and 1575 cm^-1 (as an average), suggest the presence of graphitic carbon as well together with apparent presence of nanocrystalline diamond. The average size of nanocrystalline diamond is ~ 3-5 nm. High iridium content in this meteorite supports the meteoric impact related iridium anomaly in geological stratigraphic boundaries (e.g.Cretaceous-Tertiary boundary) that has caused mass extinction of flora and fauna.
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All authors D. Chandrasekharam, U. Govind, R. P. Tripathi, T. H. Amir, K. M. Sairam, D. B. E. Rafal, A. Dixit
Other Condensed Matter
A Sliding Ferroelectric Resonant Tunnel Junction
Noam Raab, Renu Yadav, Yakov Bloch et al. (+7 more)
Ferroelectric tunnel junctions (FTJs) leverage polarization-dependent tunneling through ultrathin barriers to enable two-terminal, non-volatile
memory and logic. Although conceptually appealing, the practical implementation of conventional FTJs has been hindered by high coercive voltages, low readout currents, limited cycling endurance, and significant device-to-device variability. Here, we overcome these bottlenecks by introducing the sliding ferroelectric resonant tunnel (SFeRT) junction, integrating three cooperative mechanisms: (i) spontaneous interfacial polarization of atomically thin, depolarization-resilient barriers; (ii) superlubric sliding of shear-
solitons, enabling ultra-low-friction, wear-free switching; and (iii) momentum-conserving, elastic resonant tunneling between
lattice-aligned graphitic electrodes, providing sensitive readouts at both positive and negative biases. We demonstrate nanometer-scale SFeRT junctions using polar polytypes of hexagonal boron nitride (hBN) or transition metal dichalcogenides (TMDs) as barriers, achieving configurable writing voltages below $0.5$ V and tunable reading biases under $0.1$ V. These devices yield current densities exceeding $50$ nA $\mu$m$^{-2}$, with a robust room-temperature ON/OFF ratio $> 7$. The crystalline and polarization integrity of sliding van der Waals (vdW) polytypes, down to the atomically thin limit, ensures exceptional device uniformity and performance that remains scalable down to sub-$0.1$ $\mu$m$^{2}$ footprints. Furthermore, we provide a predictive model for SFeRT performance across diverse doping levels, temperatures, electrodes, and polytype configurations. Integrated within a Superlubric Array of Polytypes (SLAP) architecture, SFeRT junctions enable switching energies below $1$ fJ, establishing a scalable and durable foundation for low-energy “slidetronic” logic and
memory.
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All authors Noam Raab, Renu Yadav, Yakov Bloch, Youngki Yeo, Chen Maoz, Iva Plutnarova, Zdenek Sofer, Watanabe Kenji, Takashi Taniguchi, Moshe Ben Shalom
Materials Science
Anomalous Crystallinity and Magnetism in Chemically Disordered Coherent Heterostructures
Saeed S. I. Almishal, Sai Venkata Gayathri Ayyagari, Aaron Pearre et al. (+9 more)
High-
entropy oxide (HEO) thin films uniquely superimpose exceptional chemical disorder with exceptional crystalline quality and coherence - an intersection we term anomalous crystallinity that arises from coupled structural, chemical, and valence degrees of freedom unique to the
entropy-stabilized condition. Here, we demonstrate unexpected and predictive control of this state using formulation, epitaxial constraints, and kinetic arrest of metastable macrostates. Specifically, aliovalent cation substitutions, tightly controlled substrate temperatures, and conditions favoring significant adatom kinetic energy, can program the out-of-plane
lattice parameter of coherent rock salt HEOs while preserving in-plane epitaxial pinning to MgO.
Lattice strains exceeding 5% can be stabilized in multilayer
heterostructures using this approach, where 3+ cations compensated by cation vacancies predominate the defect chemistry landscape. We highlight the exemplar (Sc,Mg,Co,Ni,Cu,Zn)O/(Cr,Mg,Co,Ni,Cu,Zn)O (JSc/JCr) system where Sc and Cr substitution into the rock salt structure produces pseudomorphic
heterostructures between individual antiferromagnets exhibiting exceptional strain and abrupt interfaces across which the Co valence switches from mostly 2+ to an even 2+/3+ mixture. These unprecedented valence interfaces are accompanied by a 2x exchange bias boost compared to single-layer constituents, that could be attributed to enhanced uncompensated
spins in the layers themselves or around the buried JSc/JCr interface. These results establish pseudomorphic valence interfaces with anomalous crystallinity as a source of new
magnetic macrostates that host emergent
magnetic and spintronic functionality.
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All authors Saeed S. I. Almishal, Sai Venkata Gayathri Ayyagari, Aaron Pearre, Pat Kezer, Matthew Furst, Christina M. Rost, Binghai Yan, Nasim Alem, Timothy Charlton, Zhiqiang Mao, John T. Heron, Jon-Paul Maria
Statistical Mechanics
Simple models for mesoscopic systems: from slender structures to stochastic resetting
Gregorio García-Valladares
The objective of this thesis is to advance the understanding of complex physical phenomena through the lens of statistical physics. Specifically, it addresses two fundamental questions: What types of interactions can induce buckling of slender structures when their temperature is increased? And, how can we devise an optimal strategy for locating a hidden target? The thesis is divided into two distinct parts, both employing mesoscopic descriptions – neither fully microscopic nor fully macroscopic – to capture the essential interactions and behaviours that qualitatively govern the phenomena under investigation. In the first part, we examine the buckling behavior of low-dimensional materials under thermal load. To this end, we develop a comprehensive model that characterises the system using a minimal setup for mimicking: (i) elastic and electronic degrees of freedom, and (ii) coupling between the elastic and the electronic modes. In the second part, we investigate
stochastic resetting processes as a means to formulate efficient search strategies. We explore various resetting mechanisms to understand how to optimise the search performance in real scenarios, where: (i) resetting involves a finite cost, and (ii) the target location is only partially known.
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Statistical Mechanics · Cross-listed from math.PR
Condensation in stochastic lattice gases with size-dependent stationary weights
Joshua Blank, Paul Chleboun, Stefan Grosskinsky et al. (+1 more)
We consider
stochastic lattice gases with stationary product weights and a
polynomial perturbation vanishing with the system size that leads to condensation. If the density of particles exceeds a critical value the system phase separates into a bulk with homogeneous distribution of particles and a condensed phase. Depending on parameter values, the latter consists of a single macroscopic cluster or a diverging number of independent clusters on a smaller scale. We establish the condensation transition via the equivalence of ensembles and the main novelty is a derivation of the cluster size distribution using size-biased sampling, generalizing previous work on zero-range and inclusion processes. Simulations of zero-range processes illustrate our theoretical results on the condensate scale and size distribution.
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All authors Joshua Blank, Paul Chleboun, Stefan Grosskinsky, Watthanan Jatuviriyapornchai
Disordered Systems and Neural Networks
Revisiting the machine-learning density functional for the one-dimensional Hubbard model with random external potential
Octavio D. R. Salmon, Minos A. Neto, J. Roberto Viana et al. (+1 more)
We revisit the machine-learning (ML) approach to the universal density functional $F[\mathbf{n}]$ of the one-dimensional Hubbard model with a site-dependent random potential $\mathbf{v}=\{v_{i}\}$. We generate exact ground-state data via exact diagonalization for a periodic chain with $L=8$ in the paramagnetic sector $(N_\uparrow,N_\downarrow)=(2,2)$, with site electron densities $n_{i} = n_{i\uparrow}=n_{i\downarrow}$. The resulting density-potential
dataset is analyzed. Using principal component analysis of the joint feature space $(\mathbf n,\mathbf v)$, we identify the intrinsic low-dimensional structure of the data. Then, we restricted the study of the
dataset with an energy-based filtering criterion to concentrate the data around weakly perturbed energy values with zero potential. A compact one-dimensional convolutional neural network is trained to learn the universal functional considering the
lattice periodicity through unilateral wrapping and enforce the
lattice symmetries by data augmentation (translations and mirror reflections), achieving near-exact predictions of $F[\mathbf n]$. Finally, we address the fact that accurate functional values do not necessarily imply accurate functional derivatives. By augmenting training with a variational consistency term that constrains the Euler-Lagrange relation between $\partial F/\partial n_i$ and the gauge-fixed potential we reconstruct the external potentials from automatic differentiation. These results clarify the roles of
dataset geometry,
symmetry, gauge fixing, and derivative-based constraints in learning physically consistent density functionals.
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All authors Octavio D. R. Salmon, Minos A. Neto, J. Roberto Viana, Griffith Mendonça
Soft Condensed Matter
Autophoresis of a Janus particle near a planar wall: a lubrication limit
Tachin Ruangkriengsin, Günther Turk and Howard A. Stone
We study the self-diffusiophoresis of a spherical chemically active particle near a planar, impermeable wall, with a focus on the influence of particle orientation on propulsion. We analyze a Janus particle with asymmetric surface chemical activity, consisting of a small inert region within a catalytically active cap. While numerical simulations have been used to study such particles, they encounter difficulties resolving the flow and transport in the near-wall regime due to
geometric confinement and steep solute concentration gradients. We address this limitation through an asymptotic analysis in the lubrication limit, where the gap between the particle and the wall is narrow. In particular, we consider the distinguished limit in which the inert region is asymptotically comparable in size to the lubrication region. We analyze an axisymmetric configuration in which the inert face is oriented parallel to the wall and extend the analysis to slightly tilted orientations. We find that the cap size determines whether a tilted particle rotates back toward the axisymmetric state or continues to reorient, thereby characterizing its rotational stability in the near-contact regime.
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Quantum Gases
Dicke superradiance in degenerate quantum matter: interplay of exchange statistics and spatial confinement
Julian Lyne, Kai Phillip Schmidt, Claudiu Genes et al. (+1 more)
Collective radiance effects in
quantum degenerate systems, such as superradiance and subradiance of a partially inverted ensemble, are shaped by the interplay of spatial confinement and exchange statistics. We investigate this interplay using a purely dissipative field theoretic quartic Lindblad master equation, which captures the nonlinear dynamics of the combined motional and electronic
manifolds. This approach captures the interplay between the permutational
symmetry of the Lindbladian and the exchange
symmetry of the particles, quantifying how bosonic enhancement and Pauli blocking dictate superradiant and subradiant scaling. We identify two distinct routes to distinguishable dynamics: thermal dilution of the initial state at high temperatures and the dynamical breakdown of collective order via
recoil induced transport in soft traps. This analysis provides a
benchmark for collective emission in
quantum-degenerate atomic systems with coupled motional and internal dynamics, such as optical
lattice clocks and spinor gases, when dissipation is engineered to control
recoil and motional heating.
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All authors Julian Lyne, Kai Phillip Schmidt, Claudiu Genes, Nico S. Bassler
Materials Science
Competing adsorption of H and CO on Pd-alloy surfaces: Mechanistic insight into the mitigating effect of Cu on CO poisoning
Pernilla Ekborg-Tanner and Paul Erhart
Multi-component
alloys offer broad tunability for addressing challenges in materials science, but their vast configurational space makes their surface chemistry highly sensitive to operating conditions, for example through adsorption and segregation. Here, we study Pd-Au-Cu
alloy surfaces in H$_2$ and CO environments motivated by their use in H technologies, in particular plasmonic H$_2$ sensing, where alloying can mitigate limitations intrinsic to Pd such as hysteresis and CO poisoning. Modeling multicomponent surfaces with multiple adsorbate species under realistic conditions is challenging. To this end, we establish an accurate and efficient framework that combines machine-learned interatomic potentials trained on density functional theory data to generate training data for cluster expansions with effectively no limitations on training set size. By constructing continuous surface phase diagrams for H-CO coadsorption we find that coadsorption under operating conditions is governed primarily by the H coverage during annealing. Au-rich surfaces, formed under H-poor conditions, suppress both CO and H adsorption, while H-rich conditions yield Pd-rich surfaces that maintain higher H coverages compared to Pd at relevant CO partial pressures, indicating improved CO poisoning resistance. This effect is insensitive to relative amounts of Au and Cu, despite experimental evidence of the mitigating effect of specifically Cu on CO poisoning. Kinetic barriers for dilute
alloy surfaces indicate that absorption pathways near Au are highly unfavorable, while Cu leave the energetics unchanged compared to pure Pd. This finding suggests that Cu in the surface region provides viable pathways to shuttle H into the material when Pd-dominated paths are blocked by CO.
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Mesoscale and Nanoscale Physics
Non-equilibrium transport reveals energy level degeneracy
Artem O. Denisov, Christoph Adam, Hadrien Duprez et al. (+7 more)
We demonstrate a method to determine energy level degeneracies using non-
equilibrium electronic transport through voltage-biased
quantum dots. We establish the general validity of this approach using single and double
quantum dots in
bilayer graphene and GaAs. Unlike established methods based on
entropy measurements or time-resolved tunneling statistics, our approach achieves comparable precision without requiring calibrated electron heating or real-time charge detection. We resolve the predicted symmetric shell structure in
bilayer graphene quantum dots, including a singlet ground state at half filling and the ground state degeneracies of the first 13 carriers. Extending the method to double
quantum dots, we observe degeneracy doubling associated with bonding and antibonding orbitals for a single carrier and a fourfold degeneracy for two carriers, previously inaccessible with existing techniques. These results establish a conceptually general and experimentally straightforward approach for probing energy level degeneracies in complex
quantum systems.
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All authors Artem O. Denisov, Christoph Adam, Hadrien Duprez, Jessica Richter, Zhuoyu Chen, Andrea Hofmann, Kenji Watanabe, Takashi Taniguchi, Thomas Ihn, Klaus Ensslin
Materials Science
Mechanically Assisted Symmetry Reconstruction for Extraordinary Piezoelectricity
Jinhui Fan, Chonghe Wang, Xiaoyan Lu et al. (+16 more)
Active
symmetry control - a central challenge in materials science, particularly in ferroelectrics - is achieved via mechanically assisted poling (MAP) guided by thermodynamics and phase - field modeling. This approach yields extraordinary piezoelectric coefficients (about 5,000 pC/N at 24 degC; 11,700 pC/N at 58 degC) together with about 65% optical transmittance in a classic relaxor ferroelectric, Pb(Mg1/3Nb2/3)O3-PbTiO3. Mechanical suppression of undesirable phases stabilizes a reconstructed
symmetry with highly ordered domains, verified by multiple characterization techniques. The strategy is validated across several distinct ferroelectric systems. To demonstrate its practical utility, we fabricate a transparent dual-modal wearable sensor integrating continuous blood pressure monitoring via piezoelectricity with photoplethysmographic SpO2 detection, enabling high-fidelity physiological tracking. This work establishes mechanically assisted
symmetry reconstruction as a pathway to multifunctional optoelectronic materials and compact wearable health technologies.
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All authors Jinhui Fan, Chonghe Wang, Xiaoyan Lu, Yunpeng Ma, Zijian Hong, Yuzhao Qi, Yanzhe Dong, Xiaoyue Zhang, Chuchu Yang, Yongchun Zou, Xu Zheng, Xiaolong Li, Qian Li, Xiang Xu, Si-Young Choi, Jiyan Dai, Wenwu Cao, Dragan Damjanovic, Hui Li
Materials Science
Coupled Real- and Momentum-Space Topology in Symmetry-Locked Bilayer Altermagnet
Shuo Zhang, Zijie Fu, Lixiu Guan et al. (+3 more)
Integrating real-space topological
spin textures with momentum-space topological electronic states within a single altermagnetic system has remained a persistent challenge. Here, we introduce a
symmetry-locked
bilayer altermagnet that concurrently hosts d-wave altermagnetism, momentum-space
topology, and stable antiskyrmions. In momentum-space, it enables strain-triggered transitions to an
antiferromagnetic Weyl semimetal phase, where the Néel vector acts as a switch for
spin-layer-polarized
quantum anomalous
Hall and Weyl states, alongside coupled topological states and valley polarization effects. In real-space, the formation of interlayer co-directional and locked in-plane Dzyaloshinskii-Moriya interactions facilitates the creation of coupled antiskyrmion pairs with compensated topological charges. This locking
symmetry fully cancels the transverse Magnus forces, resulting in current-driven, strictly longitudinal motion of antiskyrmions without any
Hall-like deflection. Our work establishes a robust platform for dual-space topological magnetism and offers a definitive solution to the vanishing
Hall angle in charge-neutral antiskyrmions, opening pathways toward high-density, low-power topological spintronics.
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All authors Shuo Zhang, Zijie Fu, Lixiu Guan, Yirui Du, Linyang Li, Junguang Tao
Materials Science
Deformation mechanisms and compressive response of NbTaTiZr alloy via machine learning potentials
Hongyang Liu, Bo Chen, Rong Chen et al. (+2 more)
Refractory multi-principal element
alloys (MPEAs) are key research focus for excellent high-temp properties and engineering potential. Deformation mechanisms/mechanical behaviors of quaternary NbTaTiZr MPEA under high strain rates/extreme temps remain unclear. We built a variable-composition ML potential for NbTaTiZr, combined with MD simulations to study effects of
crystal orientation, strain rate, temp, composition on compressive mechanics. NbTaTiZr shows structural/mechanical anisotropy in compression [111] max yield strength, [110] min (prone to twinning), [100] via local disorder/dislocation slip (dominant 1/2<111> dislocations). At 10^10 s^-1, yield strength rises sharply, disordered structures increase; high strain rates suppress dislocations to promote disordering. Retains high strength at 2100 K. Higher Nb/Ta boosts yield strength, Ti/Zr reduce it. Reveals MPEA mechanical anisotropy and strain-rate-dependent disordering, guiding high-performance refractory
alloy design.
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All authors Hongyang Liu, Bo Chen, Rong Chen, Dongdong Kang, Jiayu Dai
Materials Science
Controlling the growth of 2D conjugated coordination polymers to induce metallic and spin-dependent transport signatures
Hio-Ieng Un, Jordi Ferrer Orri, Ian E. Jacobs et al. (+5 more)
Understanding growth
evolution and thereby implementing precise microstructural tuning of two-dimensional (2D) conjugated coordination
polymers (cCPs) is crucial to achieve efficient electronic conduction towards their full potential and to observe materials' intrinsic properties. However, fundamental understanding of how 2D cCPs films grow remains very limited. Here, we use copper-benzenehexathiol (Cu-BHT) cCP as a model system to unravel the growth
evolution of layered films in
liquid-
liquid interfacial synthesis in order to identify strategies to achieve tuning of structure-property relationships. We find that thin films formed at the early stage of growth in 20 minutes facilitate smoother, denser, and horizontally oriented films, and thereby achieve higher electrical conductivity of > 3000 S/cm with a metallic temperature dependence down to 20 K. They also reveal signatures of
quantum interference mediated weak antilocalisation and Kondo-like effect in magnetotransport at low temperatures. These phenomena are not observed when long reaction time was employed. Our findings offer a new perspective for the growth of dynamically reversible self-assemblies, that is different from the traditional paradigm of longer reaction time being associated with higher ordering and performance, and offer a platform to study
spin-related transport properties of these materials with higher performance for advanced electronic, thermoelectric, and potential spintronic applications.
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All authors Hio-Ieng Un, Jordi Ferrer Orri, Ian E. Jacobs, Naoya Fukui, Hiroshi Nishihara, Caterina Ducati, Samuel D. Stranks, Henning Sirringhaus
Superconductivity
Emergent quantum phenomena via phase-coherence engineering in infinite-layer nickelate superconductors
Haoran Ji, Zheyuan Xie, Xiaofang Fu et al. (+8 more)
Dimensionality of a physical system, conventionally an invariant
geometric characteristic, fundamentally governs the universality class of phase transitions and the landscape of emergent collective phenomena. In low-dimensional or layered high-temperature
superconductors, the macroscopic phase coherence of superconducting orders is typically confined in two dimensions, underscoring the critical role of phase fluctuations in determining the overall phase diagrams. Here, we strategically enhance the phase fluctuations by fabricating periodically arranged nano-holes in the infinite-layer nickelate superconducting films, effectively constructing Josephson junction arrays. In the nano-patterned films, the weakening of macroscopic phase coherence drives a two-stage superconducting transition towards an anomalous metallic ground state with saturated resistance. The emergence of charge-2e
quantum oscillations manifests the coherence across the array, while an anomalous zero-field magnetoresistance peak signifies the extreme
quantum phase fluctuations persisting to ultralow temperatures. Remarkably, with
quantum fluctuations enhanced synergistically by nano-patterning and
magnetic fields, an anomalous reversal of superconducting anisotropy is observed in Nd-nickelates, where in-plane critical fields fall below out-of-plane values. The
evolution of anisotropy may unmask an internal exchange-Zeeman field coupled to the collective electronic states. Our results unveil how superconductivity evolves in response to phase fluctuations, establishing nano-patterning as a powerful paradigm to uncover hidden intertwined orders in strongly correlated systems.
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All authors Haoran Ji, Zheyuan Xie, Xiaofang Fu, Zihan Cui, Minghui Xu, Guang-Ming Zhang, Yi-feng Yang, Haiwen Liu, Yi Liu, Liang Qiao, Jian Wang
Other Condensed Matter
Plasmon manipulation by exchange magnetic field in two-dimensional spin-orbit coupled electronic systems: A higher-order relativistic k.p study
I. A. Nechaev, V. M. Silkin and E. E. Krasovskii
A higher-order relativistic k.p model is developed to describe plasmon excitations in two-dimensional (2D) electronic systems with
spin-orbit coupling (SOC) and
magnetic-exchange interactions. Derived entirely from ab initio band structure, the model allows for a non-Rashba
spin-momentum locking and enables a direct coupling of the exchange field to the real
spin of electrons. Using the BiTeI trilayer (hexagonal C3v
symmetry) and the Si-terminated surface state of TbRh2Si2 (cubic C4v
symmetry) as prototypes, we show that the exchange field induces strong,
symmetry-dependent modifications of the band structure and plasmon dispersion. In BiTeI, it breaks the sixfold
symmetry and leads to anisotropic, nonreciprocal plasmon modes, while in TbRh2Si2 it suppresses the characteristic triple
spin winding and alters the plasmon damping. The results reveal that the interplay between SOC and exchange magnetism enables
magnetic control of collective charge excitations in 2D
spin-orbit systems beyond the Rashba paradigm.
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Strongly Correlated Electrons
General linear correction method for DFT+X energy: application to U-M (M=Al, Ga, In) alloys under high pressure
X. L. Pan, H. X. Song, Y. Sun et al. (+6 more)
DFT+X methods, such as DFT+U and DFT+DMFT, are important supplements to standard density functional theory when strong on-site Coulomb interactions are present. However, the involvement of external parameters in the underlying model
Hamiltonian introduces intrinsic ambiguity when comparing the total energies obtained with different model parameters. This renders DFT+X approaches semi-empirical and severely hinders their capability to describe phase ordering and phase stability, especially when reliable experimental
benchmarks are unavailable, such as under high pressure. In this work, we resolve this longstanding problem by proposing a general linear correction method that eliminates the ambiguous energy contributions introduced by the model
Hamiltonian in DFT+X approaches, thereby enabling direct comparison of their energies calculated with different interaction parameters. The method is demonstrated and validated within the framework of DFT+U, an important member of the DFT+X family. It is then applied to important
nuclear materials of uranium-based binaries U-M (M=Al, Ga, In)
alloys. With this approach, we resolve the long-standing discrepancy between theoretical predictions and experimental observations of phase stability with unprecedented accuracy, and predict several previously unknown stable intermetallic compounds under high pressure. The broad applicability of the method is further confirmed by accurate predictions of formation enthalpies for diverse systems, including Np-Al, U-Si, and Cu-O binaries, the ternary MnSnAu compound, and oxygen adsorption on the Cu(111) surface. This work establishes linear-corrected DFT+U as a fully first-principles approach and validates the linear correction method as a robust and general scheme that can be readily extended to other DFT+X methods.
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All authors X. L. Pan, H. X. Song, Y. Sun, F. C. Wu, H. Wang, Y. F. Wang, Y. Chen, X. R. Chen, Hua Y. Geng
Superconductivity
$\sigma$ bands driven high-temperature superconductivity in hydrogenated hexagonal BC$_3$ monolayer
Guo Chen, Ru Zheng, Jin-Hua Sun et al. (+5 more)
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.
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All authors Guo Chen, Ru Zheng, Jin-Hua Sun, Fengjie Ma, Xun-Wang Yan, Miao Gao, Tian Cui, Zhong-Yi Lu
Materials Science
Origin of anomalous p-type conductivity in monolayer Fe-doped MoS2
Xiangning Quan, Xiaoqiu Yuan, Junwei Zhang et al. (+13 more)
Substitutional doping effectively modulates carrier polarity of semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs) like MoS2. Although Fe doping typically induces n-type conductivity in monolayer MoS2, anomalous p-type behavior has also been experimentally reported, the origin of which remains unresolved. Here, we prove that this anomalous p-type conductivity originates from defect associates formed through interactions between Fe dopants and S atoms, which consists of three Fe substituting Mo (FeMo) point defects arranged into an equilateral triangle with a central S atom, denoted as 3FeMo-S associate. Its p-type effect is directly verified through scanning tunneling microscopy/scanning tunneling spectroscopy (STM/STS) measurement, in sharp contrast to the n-type behavior induced by isolated FeMo point defects, and the conclusion is further supported by electrical transport measurements and first-principles calculations. Similar 3FeW-S associates and their p-type doping effect are also identified in monolayer Fe-doped WS2. This work resolves a longstanding controversy and highlights the critical role of defect associates in modulating properties of 2D TMDs.
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All authors Xiangning Quan, Xiaoqiu Yuan, Junwei Zhang, Xuebing Peng, Helin Mei, Cheng Yan, Hong Zhang, Hongli Li, Daqiang Gao, Yongjian Wang, Mingsu Si, Lili Zhang, Anmin Zhang, Zongyuan Zhang, Lei Shan, Yong Peng
Materials Science
All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework
Bohan Jia, Min-Ye Zhang, Ziqing Guan et al. (+2 more)
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our implementation is based on the space-time formalism, combined with the localized resolution-of-identity approximation to treat two-electron quantities. We found that analytical continuation of the self-energy
matrix, in combination with the “Mode B" QSGW scheme, can yield stable self-consistent quasiparticle energy spectra. Systematic
benchmark calculations on molecules and crystalline solids (including typical
semiconductors and wide-gap
insulators) demonstrate that our NAO-based QSGW scheme yields molecular ionization potentials and quasiparticle band gaps for periodic solids that are consistent with reference results from established implementations. Our work opens the way for large-scale QSGW calculations, taking advantage of the NAO-based low-scaling
algorithm previously developed for the G0W0 method.
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All authors Bohan Jia, Min-Ye Zhang, Ziqing Guan, Huanjing Gong, Xinguo Ren
Materials Science
Sliding Ferroelectricity Induced and Switched Altermagnetism in GaSe-VPSe3-GaSe Sandwiched Heterostructure with Strong Magnetoelectric Effect
Pengqiang Dong, Hanbo Sun, Chao Wu et al. (+1 more)
Magnetoelectric coupling is vital for exploring fundamental science and driving the development of high-density
memory and energy-efficient spintronic devices. Altermagnets, which merge the benefits of ferromagnets and antiferromagnets, pave the way for unprecedented magnetoelectric coupling effects. However, the
spin splitting in altermagnets is robustly protected by
spin space group
symmetry, posing a significant challenge for external manipulation. Here, we propose to utilize the coupling between the layer degree of freedom and the altermagnet to achieve an altermagnetic multiferroic with strong magnetoelectric coupling. In the GaSe-VPSe3-GaSe sandwiched structure, the
magnetic order can be switched between altermagnetic and conventional
antiferromagnetic by controllably breaking and restoring the combined spatial inversion and time-reversal
symmetry using sliding ferroelectricity. Moreover, our systematic investigation of all pathways revealed that the transition from a ferroelectric CB stacking, through an antiferroelectric CC stacking, to a ferroelectric BC stacking is the most favorable, with an energy barrier of only 50.13 meV/f.u.. More importantly, we reveal that the microscopic mechanism of the
magnetic phase transition stems from the interlayer covalent bonding of Se-Se or Se-P atomic pairs at the interface. Our findings unveil a new form of magnetoelectric coupling and lay the groundwork for designing miniature information processing and multiferroic
memory devices based on altermagnetism.
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All authors Pengqiang Dong, Hanbo Sun, Chao Wu, Ping Li
Soft Condensed Matter
Excess Electron Localization in Solvated DNA Bases
Maeve Smyth and Jorge Kohanoff
We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from
liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.
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Superconductivity
Chen Hua, Wendi Bao, Minghui Guo et al. (+1 more)
We conceive
liquid-metal-derived
superconductors (LMDS) as a unified paradigm that enables the quick fabrication of superconducting materials under near-ambient conditions through introducing room-temperature
liquid metals (LMs) as dynamic metallic reaction media. In this framework, LMs serve as solvents, dopant reservoirs, interfacial mediators, and structural templates that lower the barrier to forming superconducting-relevant material states. This paradigm integrates LM-enabled pathways for producing bulk
alloys, printed films, two-dimensional confined phases, interconnect geometries, and nanodroplets. Their
liquid-state processability enables near-room-temperature patterning, reconfiguration, and compositional control, whereas superconducting functionality is established in cooled LM-derived states such as solidified
alloys, doped films, amorphous/glassy phases, nanoconfined structures, and interfacially reconstructed layers. We further outline a data-driven LM materials genome that unifies composition, structure, ground-state quantities, interaction parameters, and macroscopic properties to accelerate predictive modeling and inverse design of LMDS. Beyond processing advantages, LMs provide an experimental platform for examining superconductivity in amorphous, nanoconfined, and dynamically disordered states and for revisiting the longstanding question of whether true superconductivity can exist in
liquid state. This perspective positions LMs as a fertile and energy-efficient route toward reconfigurable and potentially transformative superconducting technologies.
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All authors Chen Hua, Wendi Bao, Minghui Guo, Jing Liu