arXiv subjects

Luna Y. Liu

Publications and source records attributed to Luna Y. Liu.

3 recordsLinked to original sources

arXiv2026

High-Temperature ferromagnetism from site-selective filling in (Fe,Ni)$_{6-δ}$GeTe$_2$

The discovery of high-temperature ferromagnetism in the metallic van der Waals (vdW) system Fe$_N$GeTe$_2$ has brought two-dimensional (2D) magnets into technologically relevant temperature scales. Specifically at N = 5, dilution of magnetic moments by nickel substitution counterintuitively achieves a record high Curie temperature of 478~K. Unraveling the origin of this nickel-substitution-induced enhancement is complicated by the compound's structural complexity, coexistent itinerant and local magnetic contributions, and mesoscopic compositional domains. Through coordinated structural and electronic characterization, we identify that the high-T$_C$ magnetic phase arises from a strain-stabilized Fe$_6$GeTe$_2$ nano-precipitate. Combining first-principles calculations and spin- and angle-resolved photoemission spectroscopy (ARPES), we uncover a site-specific electronic landscape in which interior iron atoms primarily host localized moments while the outer iron atoms neighboring the tellurium layers produce spin-polarized itinerant carriers that cross the vdW gap. The large energy cost associated with homogeneous nickel substitution is found to favor the spontaneous precipitation of the crystallographically and electronically ``clean'' high-T$_C$ phase. Finally, we compare metal-rich vdW magnets with binary magnetic alloys, and discuss the unifying roles of nano-precipitates in stabilizing otherwise unattainable bulk phases. Our work provides mechanistic insights into the record-high T$_C$ ferromagnetism in (Fe,Ni)$_{5+δ}$GeTe$_2$, establishing a rigorous foundation for the atomic engineering of vdW magnetic metals informed by direct electronic signatures.

cond-mat.mtrl-sci↗

arXiv2025

Direct Observation of Massless Excitons and Linear Exciton Dispersion

Excitons -- elementary excitations formed by bound electron-hole pairs -- govern the optical properties and excited-state dynamics of materials. In two-dimensions (2D), excitons are theoretically predicted to have a linear energy-momentum relation with a non-analytic discontinuity in the long wavelength limit, mimicking the dispersion of a photon. This results in an exciton that behaves like a massless particle, despite the fact that it is a composite boson composed of massive constituents. However, experimental observation of massless excitons has remained elusive. In this work, we unambiguously experimentally observe the predicted linear exciton dispersion in freestanding monolayer hexagonal boron nitride (hBN) using momentum-resolved electron energy-loss spectroscopy. The experimental result is in excellent agreement with our theoretical prediction based on ab initio many-body perturbation theory. Additionally, we identify the lowest dipole-allowed transition in monolayer hBN to be at 6.6 eV, illuminating a long-standing debate about the band gap of monolayer hBN. These findings provide critical insights into 2D excitonic physics and open new avenues for exciton-mediated superconductivity, Bose-Einstein condensation, and high-efficiency optoelectronic applications.

cond-mat.mtrl-sci↗

arXiv2025

Data-driven Low-rank Approximation for Electron-hole Kernel and Acceleration of Time-dependent GW Calculations

Many-body electron-hole interactions are essential for understanding non-linear optical processes and ultrafast spectroscopy of materials. Recent first principles approaches based on nonequilibrium Green's function formalisms, such as the time-dependent adiabatic GW (TD-aGW) approach, can predict the nonequilibrium dynamics of excited states including electron-hole interactions. However, the high dimensionality of the electron-hole kernel poses significant computational challenges for scalability. Here, we develop a data-driven low-rank approximation for the electron-hole kernel, leveraging localized excitonic effects in the Hilbert space of crystalline systems. Through singular value decomposition (SVD) analysis, we show that the subspace of non-zero singular values, containing the key information of the electron-hole kernel, retains a small size even as the k-grid grows, ensuring computational feasibility with extremely dense k-grids for converged calculations. Utilizing this low-rank property, we achieve at least 95% compression of the kernel and an order-of-magnitude speedup of TD-aGW calculations. Our method, rooted in physical interpretability, outperforms existing machine learning approaches by avoiding intensive training processes and eliminating time-accumulated errors, providing a general framework for high-throughput, nonequilibrium simulation of light-driven dynamics in materials.

physics.comp-ph↗