arXiv subjects

Yi-Chi Zhang

Publications and source records attributed to Yi-Chi Zhang.

4 recordsLinked to original sources

arXiv2026

High-pressure phase stability and superconductivity in La-Zr-H hydrides

Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles calculations, we comprehensively investigate the La-Zr-H ternary system in the 150-300 GPa pressure range. Zero-point energy-corrected convex hull analysis identifies multiple stable superconducting phases, including R3m-Zr2H17 at 300 GPa and P6/mmm-LaZr2H24 at 200 GPa, both of which are thermodynamically and dynamically stable and exhibit strong electron-phonon coupling. Solution of the Eliashberg equations predicts high superconducting transition temperatures of Tc = 209 K for R3m-Zr2H17 at 300 GPa and Tc = 202 K for P6/mmm-LaZr2H24 at 200 GPa. In addition to these stable phases, we identify a high-symmetry metastable compound, P6m2-LaZrH18, which lies just 0.027 eV/atom above the convex hull yet remains dynamically stable and exhibits a high predicted Tc of 206 K at 300 GPa. We find that, across all phases, the elevated Tc correlates with the high-symmetry structure with dense hydrogen cages, favorable electron counts per hydrogen, and a large hydrogen-derived density of states at the Fermi level. Finally, a random- forest machine learning model, trained on diverse hydrides superconductivity data, reproduces these structure-property trends across predicted structures, enabling to identify potential hydrides with high predicted Tc for targeted follow-up calculations and future high-pressure experiments.

cond-mat.mtrl-sci↗

arXiv2025

Atomistic mechanisms of phase transitions in all-temperature barocaloric material KPF$_6$

Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF$_6$ has recently been reported to achieve an exceptional all-temperature barocaloric effect (BCE) via pressure-driven phase transitions. Here, we elucidate the atomistic mechanisms underlying the phase transitions through first-principles calculations and machine-learning potential accelerated molecular dynamics simulations. We identify four distinct phases: the room-temperature cubic (C) plastic crystal characterized by strong fluorine orientational disorder (FOD) and anharmonicity, the intermediate-temperature monoclinic (M-II) phase with decreasing FOD, the low-temperature monoclinic (M-I) phase with suppressed FOD, and the fully ordered rhombohedral (R) phase under pressure. Phonon calculations confirm the dynamic stability of the M-II, M-I, and R phases at 0 K, whereas the C phase requires thermal fluctuations for stabilization. Under pressure, all the C, M-II, and M-I phases transform to the R phase, which are driven by cooperative PF$_6$ octahedral rotations coupled with lattice modulations. These pressure-induced phase transitions result in persistent isothermal entropy changes across a wide temperature range, thereby explaining the experimentally observed all-temperature BCE in this material. Hybrid functional calculations reveal wide-bandgap insulating behavior across all phases. This work deciphers the interplay between FOD, anharmonicity, and phase transitions in KPF$_6$, providing important insights for the design of BCE materials with broad operational temperature spans.

cond-mat.mtrl-sci↗

arXiv2024

Probing the Néel order in altermagnetic RuO2 films by X-ray magnetic linear dichroism

The emerging altermagnetic RuO2 with both compensated magnetic moments and broken time-reversal symmetry possesses nontrivial magneto-electronic responses and nonrelativistic spin currents, which are closely related to magnetic easy axis. To probe the Néel order in RuO2, we conducted Ru M3-edge X-ray magnetic linear dichroism (XMLD) measurement. For epitaxial RuO2 films, characteristic XMLD signals can be observed in either RuO2(100) and RuO2(110) at normal incidence or RuO2(001) at oblique incidence, and the signals disappear when test temperature exceeds Néel temperature. For nonepitaxial RuO2 films, the flat lines in the XMLD patterns of RuO2(100) and RuO2(110) demonstrate that there is no in-plane uniaxial alignment of Néel order in these samples, due to the counterbalanced Néel order of the twin crystals evidenced by X-ray diffraction phi-scan measurements. Our experimental results unambiguously demonstrate the antiferromagnetism in RuO2 films and reveal the spatial relation of Néel order to be parallel with RuO2 [001] crystalline axis. These research findings would deepen our understanding of RuO2 and other attractive altermagnetic materials applied in the field of spintronics.

cond-mat.mtrl-sci↗

arXiv2023

SC-NeuS: Consistent Neural Surface Reconstruction from Sparse and Noisy Views

The recent neural surface reconstruction by volume rendering approaches have made much progress by achieving impressive surface reconstruction quality, but are still limited to dense and highly accurate posed views. To overcome such drawbacks, this paper pays special attention on the consistent surface reconstruction from sparse views with noisy camera poses. Unlike previous approaches, the key difference of this paper is to exploit the multi-view constraints directly from the explicit geometry of the neural surface, which can be used as effective regularization to jointly learn the neural surface and refine the camera poses. To build effective multi-view constraints, we introduce a fast differentiable on-surface intersection to generate on-surface points, and propose view-consistent losses based on such differentiable points to regularize the neural surface learning. Based on this point, we propose a jointly learning strategy for neural surface and camera poses, named SC-NeuS, to perform geometry-consistent surface reconstruction in an end-to-end manner. With extensive evaluation on public datasets, our SC-NeuS can achieve consistently better surface reconstruction results with fine-grained details than previous state-of-the-art neural surface reconstruction approaches, especially from sparse and noisy camera views.

cs.CV↗