材料科学
${\rm{EuTe}}_{4}$ is a polar charge density wave (CDW) material, with giant thermal hysteresis and non-volatile state switching under electric and optical fields, attracting great attention in recent years. However, the in-depth…
We compute exciton binding energies and fine-structure splittings in CdSe nanoplatelets with two zincblende geometries and one wurtzite geometry, finding that the wurtzite structure exhibits the largest bright-bright splitting due to its…
We investigate the fracture behavior of pre-cracked triangular beam-lattices whose elements have failure stresses drawn from a Weibull distribution. Through a statistical analysis and numerical simulations, we identify and verify the…
Tetragonal Ta2Se is a layered, Ta-rich chalcogenide that departs from conventional MX2 transition-metal dichalcogenides by hosting dense Ta-Ta networks capped by Se square-net layers. Here, we present a unified first-principles…
As one of the most abundant interstitial elements, nitrogen (N) is effective in improving yield strength of metallic materials, due to interstitial solid solution strengthening. Doping N can substantially enhance the yield strength but…
Germanium diselenide (GeSe$_{2}$) has recently attracted substantial interest as a rare example of one-dimensional (1D) van der Waals material. Here, we investigate the photovoltaic potential of bulk-stacked GeSe$_{2}$ chains using…
Controlling materials through their interactions with electromagnetic vacuum fluctuations is an emergent frontier in material engineering. Although recent experiments have demonstrated dark cavity effects for electronic material phases,…
Chirality governs phenomena ranging from chemical reactions to the topology of quasiparticle charge carriers. However, a direct macroscopic probe for crystal chirality remains a significant challenge, especially in time reversal symmetric…
Non-collinear Kagome antiferromagnets (AFMs) Mn3X (X = Sn, Ga, Ge, Ir, Pt) can generate an anomalous Hall effect (AHE) despite vanishing net magnetization, enabled by broken time-reversal and inversion symmetries. However, strong in-plane…
Following earlier theoretical prediction, intercalated V2Se2O-family altermagnets such as RbV2Te2O and KV2Se2O have now been experimentally confirmed as d-wave altermagnets, representing the only known van der Waals layered altermagnetic…
Magnetic topological materials such as Weyl and Dirac magnets exhibit unconventional electronic properties arising from the interplay between magnetic order and band topology, leading to remarkable thermomagnetic and thermoelectric effects.…
Altermagnets have recently emerged as a new class of magnetic materials that combine compensated magnetic order with spin-split electronic band structures. In this work, we employ molecular beam epitaxy to grow MnTe thin films with…
Every generative model for crystalline materials harbors a critical structure size beyond which its outputs quietly become unreliable -- we call this the extrapolation frontier. Despite its direct consequences for nanomaterial design, this…
The coupling between electronic excitations and lattice deformation in van der Waals ferroelectrics is governed by a competition between the electron deformation potential and the inverse piezoelectric effect. While theory predicts that…
Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for…
Stoichiometric materials of Eu(III) offer a promising platform for quantum memories attributable to their unique capability to display a distinctive, nondegenerate J = 0 transition, which enables precise mapping of optical quantum states…
Many metal manufacturing processes involve phase change phenomena, which include melting, boiling, and vaporization. These phenomena often occur concurrently. A prototypical 1D model for understanding the phase change phenomena is the…
Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated…
Machine learning enables rapid estimation of material parameters in solar cells via neural-network-based surrogate models. However, the reliability of extracted parameters depends on underlying assumptions such as the choice of…
First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated…