arXiv subjects

Menglin Huang

Publications and source records attributed to Menglin Huang.

At least 19 recordsLinked to original sources

arXiv2026

Carrier Capture at Defects from Finite-Temperature Lattice Dynamics

Defect-assisted carrier capture is commonly described within nonradiative multiphonon (NMP) theory using normal modes of the equilibrium defect structure. This description becomes inadequate when finite-temperature lattice fluctuations explore configurations that cannot be represented by a fixed normal-mode basis. Here, we present a trajectory-based method for calculating carrier capture rate from first principles, which allows lattice relaxation and electron--lattice coupling matrix element to be reconstructed directly from correlation functions of finite-temperature lattice dynamics. For hole capture at C$_\mathrm{N}$ in GaN within harmonic regime, the method reproduces static NMP results including mode mixing and agrees with experiment. For oxygen vacancy in SiO$_2$, by contrast, the thermally sampled potential energy surface is substantially softer than the zero-temperature normal-mode harmonic expansion, strongly modifying the lattice relaxation and electron--lattice coupling, and producing pronounced changes in both the capture coefficient and its temperature dependence. These results establish the finite-temperature configurational ensemble, rather than phonon occupations alone, as an essential ingredient of defect-assisted carrier capture.

cond-mat.mtrl-sci↗

arXiv2026

Predicting large-supercell defect formation energies from machine-learning charge density models trained on small supercells

First-principles defect calculations are often limited by the cost of the large supercells required to suppress image interactions. Machine-learning interatomic potentials (MLIPs) provide another alternative, but training defect MLIPs typically requires thousands of structures and weeks of data generation. Since charge density is the key to density-functional-theory (DFT), we propose a machine-learning charge density (MLCD) route for predicting defect formation energies with higher data efficiency. We optimize the training set by integrating small supercells of varying sizes for better extrapolation, allocating their proportions based on spatial charge-density analysis. With only 96 supercells containing 16--96 atoms as the dataset, MLCD accurately predicts the formation energies of four intrinsic defects in 360-atom supercells, with defect-wise mean absolute error below 0.05 eV. In contrast, MLIPs trained on the same dataset can err by more than 1 eV. These results show that charge-density learning enables more robust cross-size transfer than direct energy-force fitting and that mixed-size data design can substantially reduce the cost of defect prediction.

cond-mat.mtrl-sci↗

arXiv2026

Nonradiative Multiphonon Model of Deep-Level Transient Spectroscopy: Beyond Henry-Lang Model

Deep-level transient spectroscopy (DLTS) is a key experimental method for defect characterization, yet its analysis remains controversial, and the two widely used models developed by Henry and Lang are conflicting. We show that the Henry-Lang model is valid only under the Condon approximation, as well as high-temperature and strong electron-phonon coupling approximations, which cause incorrect temperature dependence of carrier emission and capture. Here we develop a rigorous nonradiative multiphonon (NMP) model, and demonstrate that the temperature dependence is governed predominantly by effective phonons with large phonon wavefunction overlap and high thermal occupation. The effective phonons are strongly correlated with lattice relaxation.The neglect of this correlation in existing DLTS models introduces substantial errors when they are used to fit DLTS-measured emission rates. Our comparison for 21 different defects in 12 semiconductors, including Si, SiC and Ga$_2$O$_3$, shows that the Henry-Lang model gives a completely different temperature dependence of carrier capture cross section from that obtained using the rigorous NMP model, with errors reaching up to six orders of magnitude at room temperature. Our study highlights the necessity of revisiting previous DLTS analysis studies using the rigorous NMP model.

cond-mat.mtrl-sci↗

arXiv2026

A wrong ground-state structure of HfO$_2$ predicted by machine-learning interatomic potentials based on the PBE functional

Machine-learning interatomic potentials (MLIPs) have become powerful tools for material simulations. Many MLIPs are trained based on density functional theory (DFT) datasets generated with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Using a PBE-based MLIP for HfO2, we identify a previously unreported low-energy I41/amd structure, which is predicted to be more stable than the well-known ground-state structure, the monoclinic P21/c structure. Since experiments show clearly that HfO2 takes the P21/c structure as the ground state, this is obviously a wrong prediction. Unfortunately, the same prediction is also made by widely used PBE-based foundation models such as NequIP-OAM-L and MatterSim-v1-5M. Comparisons among different DFT functionals show that this error originates from the PBE functional, which overstabilizes low-density structures containing sixfold Hf-O octahedral units, such as the I41/amd and Pbcn phases. The error also affects the calculated energy landscapes and barrier heights along ferroelectric HfO2 polarization switching paths when there are large lattice relaxations. Fortunately, the error can be largely suppressed by other functionals such as PBEsol and local density approximation. Our study serves as a warning about the impact of errors in exchange-correlation functional approximations on the reliability of MLIP simulations of crystal structures and phase transitions.

cond-mat.mtrl-sci↗

arXiv2026

A Pilot Study of Mildly Recycled Pulsars: A Case Study of PSR J2338+4818

Mildly recycled pulsars are neutron stars partially spun up through relatively short mass-transfer phases, typically with massive carbon-oxygen (CO) or oxygen-neon-magnesium (ONeMg) white dwarf companions. PSR J2338+4818, a mildly recycled pulsar, was discovered with the Five-hundred-meter Aperture Spherical Telescope (FAST). As a pilot study on the formation and evolutionary pathways of mildly recycled pulsars, we present the updated timing solution for PSR J2338+4818 and examine its single pulses and scintillation properties. Aided by the sensitivity of FAST, the single pulses of PSR J2338+4818 were systematically studied. 27,228 single pulses with S/N > 7 have been detected in our observations. For the FAST ultra-wideband observation on MJD 61045, the receiver was still in the technical commissioning phase, and then only a preliminary single-pulse search was performed. Pulse nulling was examined using a Markov Chain Monte Carlo (MCMC) method, but no evidence for nulling was found. The possible long-term nulling reported by previous studies did not occur in any of our observations in either the 1.0 to 1.5 GHz band or the 300 to 600 MHz band. Interstellar scintillation is evident in our observations. The measured scintillation timescales and bandwidths range from 2.93 to 25.26 minutes and 1.68 to 27.41 MHz, respectively. In all observations, no clear scintillation arc was found in the secondary spectra of PSR J2338+4818.

astro-ph.HE↗

arXiv2026

Substitutional platinum as an efficient nonradiative recombination center in silicon

Platinum (Pt) is widely used for carrier-lifetime control in silicon power devices, yet the microscopic nonradiative recombination mechanism of the substitutional platinum ($\text{Pt}_\text{Si}$) dopant remains debated. Using first-principles calculations combined with nonradiative multiphonon theory, we systematically investigate the electronic structures and carrier capture dynamics of $\text{Pt}_\text{Si}$. Our results show that both the donor ($+/0$) and acceptor ($0/-$) levels of $\text{Pt}_\text{Si}$ exhibit large capture cross sections for electron and hole carriers, thereby making $\text{Pt}_\text{Si}$ an effective recombination center. Notably, the calculated capture cross sections are sensitive to the symmetry-equivalent defect configurations with different Jahn-Teller distortions. By accounting for two different $D_{2d}$ configurations of neutral $\text{Pt}_\text{Si}$ during transitions properly, our calculated carrier capture cross sections align well with experimental values. This work provides a microscopic picture of the carrier capture processes induced by $\text{Pt}_\text{Si}$ and emphasizes the importance of symmetry-equivalent configurations in defect-assisted nonradiative recombination.

cond-mat.mtrl-sci↗

arXiv2026

Accelerating point defect simulations using data-driven and machine learning approaches

Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learning (ML) models trained on computational data can enable rapid defect property predictions and high-throughput screening. In this article, we provide an overview of prominent efforts to accelerate defect simulations using these approaches. We begin by discussing the motivations for data-driven techniques in defect modeling, and describe efforts over the past decade to use descriptor-based models for rapid screening of defect properties -- most notably in oxides. In particular, we discuss case studies where surrogate models and interatomic potentials were trained on density functional theory (DFT) data, leading to predictions with quantum-mechanical accuracies at a fraction of the cost. In addition to geometry relaxation and formation energy predictions, these interatomic potentials are capable of predicting phonon modes and vibrational free energies to yield defect energetics at finite temperatures -- representing a key frontier for computational defect research. We finish with a discussion on how to connect these approaches and their outputs with experimental data, and provide an outlook on this burgeoning sub-field.

cond-mat.mtrl-sci↗

arXiv2026

The Stack Search Tests on FAST Data: Discovery of Six Faint Isolated Millisecond Pulsars in NGC 6517 and NGC 7078 (M15)

We report the discovery of six faint millisecond pulsars (MSPs) in the globular clusters NGC 6517 and NGC 7078 (M15) using the Five-hundred-meter Aperture Spherical radio Telescope (FAST). These discoveries were enabled by stacking power spectra from multiple observations, a method that effectively boosts the signal-to-noise ratio of faint sources. In NGC 6517, we identified four new MSPs (NGC 6517S-V) with spin periods ranging from 3.68 to 6.02 ms and dispersion measures (DMs) between 182.45 and 182.85 pc cm^-3. In M15, two additional MSPs (M15M and M15N) were discovered, with spin periods of 4.83 and 9.28 ms, and DMs of 67.89 and 66.65 pc cm^-3, respectively. A phase-coherent timing solution has been obtained for M15M; however, sparse detection rates currently preclude phase-connected solutions for the remaining five pulsars. Current timing parameters suggest all six MSPs are isolated, which is consistent with the expected pulsar populations in core-collapsed globular clusters. Notably, pulsars M15N, NGC 6517U, and NGC 6517V eluded detection by standard frequency-domain searches (e.g., PRESTO-based) and the Fast Folding Algorithm, demonstrating that the stack search technique significantly enhances detection sensitivity to inherently faint pulsar signals.

astro-ph.HE↗

arXiv2026

Machine learning Hamiltonian enables scalable and accurate defect calculations: The case of oxygen vacancies in amorphous SiO$_2$

Point defects critically influence the properties of materials and devices, yet density functional theory (DFT) remains computationally demanding for defect supercell calculations. Machine learning interatomic potentials (MLIPs) offer high efficiency but require extensive datasets. MLIPs trained only on defect configurations in small supercells exhibit systematic energy errors in larger supercells, demonstrating limited transferability. Here, we present a machine learning Hamiltonian (MLH) model-based method for calculating total energies and atomic forces in defect supercells with linear-scaling computational cost, enabling efficient structural relaxation and accurate formation energy predictions. We take oxygen vacancies in amorphous SiO$_2$ as an example and train the MLH model on defect configurations in 95-atom supercells, with the training data derived from 120 self-consistent field calculations and 12 structural relaxations. The MLH model enables efficient structural relaxations for host (defect-free) and defect systems in larger supercells, avoiding the systematic energy errors observed in MLIPs. The cancellation of energy errors between host and defect systems yields accurate formation energy predictions, with deviations from DFT below 50 meV. The proposed method holds significant potential for defect simulations in complex materials.

cond-mat.mtrl-sci↗

arXiv2026

RASP: Reliability ab initio simulation package of MOSFETs based on all-state model

As transistors continue to scale down, device reliability has become a critical concern. In order to accurately simulate defect-induced reliability degradation in MOSFET based logic, memory and power devices, we develop RASP (Reliability Ab initio Simulation Package), which implements the all-state model for reliability simulation. Unlike conventional two-state and four-state models that consider only two and four defect configurations respectively, the all-state model systematically considers all possible defect configurations in amorphous gate dielectrics and all nonradiative multiphonon (NMP) and thermal transition pathways among them. With defect parameters obtained from ab initio calculations as input, RASP enables accurate simulation of threshold voltage shifts caused by defects. Using RASP to simulate oxygen vacancies in a-SiO$_2$, we find that they are a non-negligible source of negative bias temperature instability (NBTI).

cond-mat.mtrl-sci↗

arXiv2026

Search for Periodic Radio Signals from Double Neutron Star System Companions Using the Fast Folding Algorithm

As most of the companions in the double neutron star systems should be normal pulsars, the Fast Folding Algorithm (FFA), which is suitable for finding these long spin period pulsars, was used to search their possible radio signals. A time domain resampling code PYSOLATOR was used to maximize the available data length by removing the orbital modulation. We collected and processed 272.2 hours observational data taken by the Five-hundred-meter Aperture Spherical radio Telescope (FAST) for the 13 double neutron star systems in its sky. The signal-to-noise ratios of known pulsar signals are obviously improved by this search method, including the detection of a faint pulsar signal which only saw by folding the data. Unfortunately, no companion signals were found among all the 197962 candidates. Geodetic precession of the orbit could enhance detectability in future observations.

astro-ph.HE↗

arXiv2026

Symmetry Adapted Analysis of Screw Dislocation: Electronic Structure and Carrier Recombination Mechanisms in GaN

As fundamental one-dimensional defects, screw dislocations profoundly reshape the energy landscape and carrier dynamics of crystalline materials. By restoring the exact algebra of the screw dislocation group, we unveil the latent symmetry constraints that govern the electronic structure, providing a more rigorous physical picture than the conventional treatments. When applied to GaN, the method yields a band-connectivity constraint and rigorous dipole selection rules for polarization-resolved transitions. Combined with computed Hamiltonian matrix, the approach gives symmetry-filtered radiative and dielectric calculations and reveals a piezoelectrical effect at the dislocation core that strongly suppresses radiative recombination. The pronounced dominance of non-radiative capture over radiative recombination highlights the detrimental impact of screw dislocations on the luminous efficiency of GaN, providing a theoretical foundation for optimizing dislocation-limited optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2025

From emission to absorption: the FAST observation of the OH 18-cm lines from the Comet C2025/A6

We observed comet C/2025 A6 with the Five-hundred-meter Aperture Spherical radio Telescope (FAST) equipped with the ultra-wideband receiver from 2025 October 23 to November 8, and it was the first detection for this comet with FAST.Through trapezoidal fitting of the OH line profiles, we derived the expansion velocities of the water which showed an increase from 1.5$\pm$0.3 km s$^{-1}$ at the heliocentric distance of 0.65 AU to 3.0$\pm$0.9 km s$^{-1}$ at 0.54 AU. Based on these results, we estimated the OH production rates of C/2025 A6 for October 23, October 26, November 4 and November 5 which were (1.0$\pm$0.1)$\times$10$^{29}$, (1.2$\pm$0.1)$\times$10$^{29}$, (1.4$\pm$0.3)$\times$10$^{29}$, and (1.5$\pm$0.4)$\times$10$^{29}$ s$^{-1}$ respectively. The results show a significant upward trend.

astro-ph.EP↗

arXiv2025

Extraordinary cation-replace-cation antisite defect predominate in Bi2SeO5

As a newly identified single-crystalline van der Waals dielectric with a high dielectric constant, Bi2SeO5 plays a pivotal role in advancing 2D electronic devices. In this work, we systematically investigate the defect properties of Bi2SeO5 using first-principles calculations based on a hybrid functional. Although Bi2SeO5 is a chemically ternary compound, each constituent element occupies several crystallographically nonequivalent sites, rendering its defect chemistry highly complex. Due to the anomalous +4 cationic valence state of Se, the defect formation energies of same main group anion antisite defects (SeO and OSe) are prohibitively high, and their concentrations can therefore be neglected. In contrast, the extraordinary cation-cation antisite defects BiSe and SeBi emerge as the dominant defects. The pronounced variability in the formation energies of the six types of VO defects demonstrates that identical defect types located on nonequivalent atomic sites can exhibit markedly different properties. Under O-rich and Se/Bi-poor conditions, Bi2SeO5 shows relatively robust p-type behavior. Conversely, under O-poor and Se/Bi-rich conditions, or at intermediate O, Se, and Bi partial pressures, Bi2SeO5 behaves as an intrinsic semiconductor or displays very weak n-type conductivity due to strong donor-acceptor compensation. This study provides theoretical insights to guide the design and development of high-performance Bi2SeO5-based electronic devices.

cond-mat.mtrl-sci↗

arXiv2025

Starspots as the origin of ultrafast drifting radio bursts from an active M dwarf

Detecting coherent radio bursts from nearby M dwarfs provides opportunities for exploring their magnetic activity and interaction with orbiting exoplanets. However, it remains uncertain if the emission is related to flare-like activity similar to the Sun or magnetospheric process akin to magnetized planets. Using observations (1.0 - 1.5 GHz) taken by the Five-hundred-meter Aperture Spherical radio Telescope, we found a type of millisecond-scale radio bursts with exceptionally high frequency drift rates ($\sim 8\;\rm{GHz\;s^{-1}}$) from an active M dwarf, AD Leo. The ultrafast drift rates point to a source region with a notably low magnetic scale height ($<0.15\; r_\star$, $r_\star$ as the stellar radius), a feature not expected in a commonly assumed dipole-like global field but highly possible in localized strong-field structures, i.e. starspots. Our findings suggest that a concentrated magnetic field above starspots could be responsible for some of the most intense radio bursts from M dwarfs, supporting a solar-like electron acceleration mechanism.

astro-ph.SR↗

arXiv2025

Electroluminescence of NV Color Centers in Diamond p-i-n Diodes mediated by Charge-state Dynamics

As the electroluminescence (EL) of NV color centers in diamond has been realized in p-i-n diodes,the underlying mechanism remains a puzzle for longer than a decade. In this study,using first-principles approaches,the electronic configurations and the possible transitions are comprehensively investigated. Based on the calculated carrier cross sections and transition rates,the mechanism of the EL of NV centers and the charge-state dynamics are revealed. The continuous EL is maintained by the cycle of NV0 ground (GNV0),NV+ metastable (MNV+) and NV0 excited state (ENV0). The weaker EL intensity compared to photoluminescence (PL) is explained by the bottleneck transition from MNV+ to ENV0 and another non-luminescent transition cycle. Additionally,our results also explain the disappearance of the luminescence of NV- as a result of unbalanced transitions between NV- and NV0. This study not only reveal the mechanism of electroluminescence of NV centers and explain experimental observations,but also provide first-principles insights to understand the charge-dynamics of other color centers under electric and optical field.

cond-mat.mtrl-sci↗

arXiv2025

"One defect, one potential" strategy for accurate machine learning prediction of defect phonons

Atomic vibrations play a critical role in phonon-assisted electron transitions at defects in solids. However, accurate phonon calculations in defect systems are often hindered by the high computational cost of large-supercell first-principles calculations. Recently, foundation models, such as universal machine learning interatomic potentials (MLIPs), emerge as a promising alternative for rapid phonon calculations, but the quantitatively low accuracy restricts its fundamental applicability for high-level defect phonon calculations, such as nonradiative carrier capture rates. In this paper, we propose a "one defect, one potential" strategy in which an MLIP is trained on a limited set of perturbed supercells. We demonstrate that this strategy yields phonons with accuracy comparable to density functional theory (DFT), regardless of the supercell size. The predicted accuracy of defect phonons is validated by phonon frequencies, Huang-Rhys factors, and phonon dispersions. Further calculations of photoluminescence (PL) spectra and nonradiative capture rates based on this defect-specific model also show good agreements with DFT results, meanwhile reducing the computational expenses by more than an order of magnitude. Our approach provides a practical pathway for studying defect phonons in 10$^4$-atom large supercell with high accuracy and efficiency.

cond-mat.mtrl-sci↗

arXiv2025

The Chinese Pulsar Timing Array data release I. Single pulsar noise analysis

The Chinese Pulsar Timing Array (CPTA) has collected observations from 57 millisecond pulsars using the Five-hundred-meter Aperture Spherical Radio Telescope (FAST) for close to three years, for the purpose of searching for gravitational waves (GWs). To robustly search for ultra-low-frequency GWs, pulsar timing arrays (PTAs) need to use models to describe the noise from the individual pulsars. We report on the results from the single pulsar noise analysis of the CPTA data release I (DR1). Conventionally, power laws in the frequency domain are used to describe pulsar red noise and dispersion measurement (DM) variations over time. Employing Bayesian methods, we found the choice of number and range of frequency bins with the highest evidence for each pulsar individually. A comparison between a dataset using DM piecewise measured (DMX) values and a power-law Gaussian process to describe the DM variations shows strong Bayesian evidence in favour of the power-law model. Furthermore, we demonstrate that the constraints obtained from four independent software packages are very consistent with each other. The short time span of the CPTA DR1, paired with the large sensitivity of FAST, has proved to be a challenge for the conventional noise model using a power law. This mainly shows in the difficulty to separate different noise terms due to their covariances with each other. Nineteen pulsars are found to display covariances between the short-term white noise and long-term red and DM noise. With future CPTA datasets, we expect that the degeneracy can be broken. Finally, we compared the CPTA DR1 results against the noise properties found by other PTA collaborations. While we can see broad agreement, there is some tension between different PTA datasets for some of the overlapping pulsars. This could be due to the differences in the methods and frequency range compared to the other PTAs.

astro-ph.HE↗