arXiv subjects

Shixu Liu

Publications and source records attributed to Shixu Liu.

5 recordsLinked to original sources

arXiv2026

First-Principles Electron-Magnon Coupling with Machine-Learning Hamiltonians: From Band Renormalization to Transport

In analogy to electron-phonon coupling (EPC), electron-magnon coupling (EMC) is expected to shape electronic structure, transport, and possibly unconventional superconductivity in magnetic materials. However, unlike EPC, which is now routinely treated within first-principles frameworks, a quantitative description of EMC, especially for transport, remains elusive because of the lack of theoretical formalism. Consequently, even for elemental iron, EPC-only calculations miss both the magnitude and the $T^2$ component of resistivity. This discrepancy has long been attributed to EMC, although direct computational evidence has been lacking and the underlying transport mechanism remains unresolved. Here we develop a unified first-principles formalism for EMC in collinear magnetic systems within many-body perturbation theory, complemented by machine-learning spinful Hamiltonians that supply quantities not directly accessible from conventional first-principles methods. Our framework enables ab initio transport calculations including EMC effects for the first time. Applied to ferromagnetic $\alpha$-Fe, our approach yields electron spectral functions consistent with previous studies. More importantly, we recover the full $T^2$ component of resistivity with a coefficient in quantitative agreement with measurement and reveal that the $T^2$ component cannot be attributed solely to EMC, as has long been assumed, but is dominated by the strong EPC-EMC interplay. Extending to antiferromagnetic K-doped $\mathrm{BaMn_2As_2}$, our method captures the ARPES-observed magnon-induced kink and a large EMC strength of $\sim 3$ comparable to experimental measurements, demonstrating the generality of the framework. Our work closes a longstanding gap in the quantitative understanding of transport in magnetic systems and provides a predictive foundation for examining magnon-mediated phenomena.

physics.comp-ph↗

arXiv2026

Optimizing Multi-Agent Weather Captioning via Text Gradient Descent: A Training-Free Approach with Consensus-Aware Gradient Fusion

Generating interpretable natural language captions from weather time series data remains a significant challenge at the intersection of meteorological science and natural language processing. While recent advances in Large Language Models (LLMs) have demonstrated remarkable capabilities in time series forecasting and analysis, existing approaches either produce numerical predictions without human-accessible explanations or generate generic descriptions lacking domain-specific depth. We introduce WeatherTGD, a training-free multi-agent framework that reinterprets collaborative caption refinement through the lens of Text Gradient Descent (TGD). Our system deploys three specialized LLM agents including a Statistical Analyst, a Physics Interpreter, and a Meteorology Expert that generate domain-specific textual gradients from weather time series observations. These gradients are aggregated through a novel Consensus-Aware Gradient Fusion mechanism that extracts common signals while preserving unique domain perspectives. The fused gradients then guide an iterative refinement process analogous to gradient descent, where each LLM-generated feedback signal updates the caption toward an optimal solution. Experiments on real-world meteorological datasets demonstrate that WeatherTGD achieves significant improvements in both LLM-based evaluation and human expert evaluation, substantially outperforming existing multi-agent baselines while maintaining computational efficiency through parallel agent execution.

cs.CL↗

arXiv2024

An Effective Descriptor for Predicting and Designing High-Temperature Ambient-Pressure Superconductors

Searching for ambient-pressure conventional superconductors with critical temperatures (TC) higher than 40 K is a key challenge in the field of high-temperature superconductivity, mainly due to lack of efficient and effective models to estimate TC of potential systems. In this work, we propose a simplified model to estimate the dimensionless electron-phonon coupling (EPC) strength {\lambda} by separately treating the EPC matrix elements which evaluate the pairing strength and the phonon-assisted nesting function P({\omega}) which evaluates the matching of electron bands and phonon spectra for forming potential electron pairs via phonons. Our model illuminates the critical role of P({\omega}) and its spectral integral P in determining {\lambda}, i.e., high P is a necessary condition leading to large {\lambda} and thus high TC, which is further demonstrated by showing that the reported high-TC traditional superconductors in literatures all have high P. As an easily quantifiable parameter, P({\omega}) and P provide an efficient and effective descriptor for accelerating the discovery and rational design of high-TC superconductors. By applying the model to screen over the Computational 2D Materials Database (C2DB), we successfully identify several high-TC superconducting systems as confirmed by accurate first-principles calculations. Our model opens new avenues for exploring high-TC systems.

cond-mat.supr-con↗

arXiv2024

Intrinsic breakdown strength: theoretical derivation and first-principles calculations

Intrinsic breakdown strength (F_bd), as the theoretical upper limit of electric field strength that a material can sustain, plays important roles in determining dielectric and safety performance. The well accepted concept is that a larger band gap (E_g) often leads to a larger intrinsic breakdown strength. In this work, we analytically derive a simplified model of F_bd, showing a linear relationship between F_bd and the maximum electron density of states (DOS_max) within the energy range spanning from the conduction band minimum (CBM) to CBM+E_g. Using the Wannier interpolation technique to reduce the cost of calculating the F_bd for various three- and two-dimensional materials, we find that the calculated F_bd did not show any simple relationship with band gap, but it behaves linearly with the DOS_max, consistent with our theoretical derivation. Our work shows that the DOS_max is more fundamental than the band gap value in determining the F_bd, thus providing useful physical insights into the intrinsic dielectric breakdown strength and opening directions for improving high-power devices. The dimensional effects on F_bd has also been revealed that monolayers tend to have larger F_bd due to reduced screening effects.

cond-mat.mtrl-sci↗

arXiv2022

Exceptionally high phonon-limited carrier mobility in BX (X = P, As, Sb) monolayers

Ideal two-dimensional (2D) semiconductors with high mobility comparable to three-dimensional (3D) Si or GaAs are still lacking, hindering the development of high-performance 2D devices. Here in this work, using first-principles calculations and considering all the electron-phonon couplings, we show that monolayer BX (X = P, As, Sb) with honeycomb lattices have intrinsic phonon-limited carrier mobility reaching record-high values of 1200-14000 $cm^2V^{-1}s^{-1}$ at room temperature. Despite being polar and the band edges located at the K point with multiple valleys, these three systems unusually have small carrier scattering rates. Detailed analysis shows that, both the intravalley scattering and the intervalley scattering between two equivalent K points are weak, which can be understood from the large mismatch between the electron bands and phonon spectrum and suppressed electron-phonon coupling strength. Furthermore, we reveal the general trend of mobility increase from BP to BAs and to BSb and conclude that: smaller effective masses, larger sound velocities, higher optical phonon energies, heavy atomic masses, and out-of-plane orbitals tend to result in small match between the electron and phonon bands, small electron-phonon coupling strengths, and thus high mobility. Our work demonstrates that 2D semiconductors can achieve comparable carrier mobility to 3D GaAs, thus opening doors to 2D high-performance electronic devices.

cond-mat.mtrl-sci↗