Materials Literature
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Density functional theory is known to underestimate band gaps in semiconductors and to over- estimate inverted band gaps, frequently exaggerating the predicted size of the topological phase diagram of materials. Employing hybrid functionals and calculating the topological invariants, we revisit the topological propert…
Controlling the polarity of anomalous Nernst thermopower is a promising strategy for enhancing the performances of thermoelectric applications. However, realizing such control at room temperature (RT) in topological ferromagnets with high magnetic anisotropy (Ku) remains challenging. Here, we report RT polarity contro…
Chiral topological semimetals provide a natural platform for exploring how multifold band topology and quantum geometry manifest in optical and photovoltaic responses. BeAu is a chiral multifold semimetal hosting band crossings at $Γ$, $M$, and $R$ with Chern numbers $C_Γ=-4$, $C_M=-2$, and $C_R=+4$, respectively. In…
Whole-pattern fitting methods, such as Rietveld refinement, excel at extracting detailed structural, chemical, and microstructural information from powder diffraction data. Obtaining reliable results requires both considerable expertise and software-specific knowledge, and applying these methods at scale typically rel…
Although tremendous progress has been made in recent years in the field of polyhydride superconductors, the realization of high critical temperature superconductivity still relies on formidable high pressures. Searching for superconducting hydrides at lower pressures is of particular importance. Here we report the fir…
We show from first principles that the altermagnet α-MnTe reconstructs its magnetic order at the Te-terminated (0001) surface. The ground state has a ferromagnetic outermost Mn bilayer in place of the bulk-continued stacking. The driver is the holes that the surface leaves on the Te mediating the exchange within that…
Van der Waals (vdW) ferroelectric semiconductors provide a unique platform for exploring the interplay between spontaneous polarization, electronic transport, ion migration, and photocarrier generation at the nanoscale. Here, we establish a room-temperature ferroelectric state in SnS2 and its sensitivity to structural…
Dendrite growth during cycling remains a critical challenge for all-solid-state batteries (SSBs), limiting the full realization of their inherent safety and high energy density. In particular, the mechanisms of continuous dendrite penetration during charge-discharge cycling remain poorly understood and are difficult t…
Abstract The quest for new superconductors is of both fundamental and technological importance. Recently, an artificial intelligence method correctly predicted PtPb3Bi to be a superconductor. In this work, we find superconductivity in the newly synthesized MPb4–xBix (M = Au, Pd, and Rh), of which PtPb3Bi is a member.…
This work introduces a theoretical framework based on the Kadanoff-Baym equations in spinor space to study ultrafast magnetization dynamics in itinerant ferromagnetic systems from first principles. By incorporating spin-orbit coupling into the ab initio Hamiltonian and generalizing the self-energies to include terms b…
Hydrodynamic heat flow, where out-of-equilibrium phonons collectively drift in response to a temperature gradient, has attracted renewed interest following its experimental observation in graphite from cryogenic to room temperatures. To rapidly screen for other materials exhibiting this unconventional non-Fourier regi…
Spin-active color centers are the basis of solid-state defect systems utilized in quantum technologies. Although silicon is an emerging host material for quantum defects, there is an urgent need to characterize color centers with a non-zero electron-spin ground state in this platform, in addition to the prominent T-ce…
In this study, we numerically evaluate the learning performance of a vortex spin-torque oscillator (VSTO) with a modified free layer, called a modified VSTO (m-VSTO), in which an additional layer (AL) of smaller radius is stacked on the free layer, for physical reservoir computing. The vortex-core dynamics are compute…
Tip-Enhanced Raman Spectroscopy (TERS) provides nanoscale chemical fingerprints alongside high-resolution topographic mapping of molecules, offering a powerful tool for materials discovery. However, TERS image datasets are challenging to interpret and typically demand time-consuming, computationally intensive quantum-…
We explore the U-Ge phase diagram using thin film growth by co-deposition of U and Ge via d.c. magnetron sputtering. Using three different single crystal substrates - MgO, CaF$_2$ and SrTiO$_3$ - we have stabilised mixed phase films of mostly UGe$_3$ and UGe, with evidence of UGe$_2$ as well. At higher temperatures UO…
We report Beta-AlGaO/Ga2O3 tri-gate heterostructure MOSHEMTs incorporating a thin 5 nm Al2O3 gate oxide layer for improved gate control and reduced leakage. The devices were fabricated on AlGaO/GaO heterostructures grown by ozone MBE on Fe-doped Ga2O3 (010) substrates. The tri-gate MOSHEMTs, with 1 micron-wide fins an…
We aim at designing language agents with greater autonomy for crystal materials discovery. While most of existing studies restrict the agents to perform specific tasks within predefined workflows, we aim to automate workflow planning given high-level goals and scientist intuition. To this end, we propose Materials Age…
The exploration of topological quantum materials for thermoelectric (TE) applications offers an opportunity to combine nontrivial electronic topology with efficient energy conversion. Topological semimetals (TSMs), including Dirac, Weyl, and nodal-line systems, can exhibit favourable transport properties arising from…
Physics-based models of lithium-ion batteries require the open-circuit potential (OCP) of each electrode as a function of its lithiation. The multi-species multi-reaction (MSMR) model provides a compact, thermodynamically grounded description of this relationship, representing each insertion reaction by a standard pot…
Molecular self-assembly on solid surfaces has been the subject of extensive research, motivated by both fundamental and technological interests. On the fundamental side, these studies seek to elucidate the mechanisms governing molecular self-assembly and the resulting surface structures. From an applied perspective, t…