材料科学
H2-H2O redox cycling of iron powder beds at 650-800 {\deg}C offers a compact, safe, economical hydrogen storage method, but sintering-induced capacity loss has stalled its scalability for decades. Here, we show that adding redox-active…
Thermal quenching (TQ) generally occurs in phosphors and is ascribed to the activation of non-radiative transitions at elevated temperatures. This effect limits the use of most phosphors in high-power/high-temperature applications, such as…
Although the considerable potential of luminescence thermometry based on emission kinetics has been widely demonstrated, reliable tools for the intentional prediction of thermometric performance remain limited. To address this challenge,…
The realization of a minimal Weyl semimetal (WSM) hosting a single pair of Weyl points (WPs) has thus far been restricted to magnetic systems, since time-reversal symmetry generally enforces a minimum of four WPs in nonmagnetic materials.…
Realizing nonmagnetic Weyl semimetals (WSMs) with the minimal number of conventional Weyl points (WPs) and a clean Fermi surface remains a central challenge. Here, combining symmetry analysis with first-principles calculations, we establish…
Self-driving laboratories have emerged as powerful tools for navigating high-dimensional process spaces, yet systems remain black-box optimizers that yield limited transferable process understanding. Here, we demonstrate an interpretable…
Ultrafast lasers create extreme, non-equilibrium thermodynamic conditions that can transiently reach pressures and temperatures comparable to interior core of the earth. Here we show that femtosecond excitation of amorphous silica-hafnia…
Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified, homogenized conductivities. Here, we bridge atomistic and continuum descriptions by…
Searching by chemical and structural analogy is one of the most commonly used and successful approaches to materials discovery. However, formulating this task for algorithmic implementation raises the question of how we define similar…
The presence of strong disorder can significantly impact electrical conduction in metallic systems. Here, we investigate the temperature dependence of the electrical resistivity, $\rho(T)$, in nonmagnetic single crystals of the…
We investigate the interplay between charge, magnetic, and structural degrees of freedom in the isostructural and isoelectronic $5d^1$ double-perovskites Ba$_2$MgReO$_6$ and Ba$_2$NaOsO$_6$. Using first-principles-based electronic structure…
In contrast to hafnia (HfO2) thin films, where the appearance of switchable ferroelectric polarization can be induced by strain or defect engineering, reliable methods for controlling ferroelectricity are absent in HfO2 nanoparticles.…
Controlling magnetic moments using electric fields remains a central challenge in spintronics. Multiferroics, where magnetic and electric orders coexist, may be a natural platform for such control, but progress has been limited because…
Spin-orbit torque efficiency is conventionally fixed by bulk materials. $D$-wave altermagnets introduce an additional nonrelativistic spin-charge conversion channel beyond inverse spin-Hall effect. Using prototypical candidate RuO$_2$ as an…
Topological materials--including insulators (TIs) and semimetals (TSMs)--hold immense promise for quantum technologies, yet their discovery remains constrained by the high computational cost of first-principles calculations and the slow,…
We present a comprehensive theoretical investigation of magnetoelectric (ME) coupling mechanisms in 19 altermagnetic and 4 ferrimagnetic Type-I multiferroics using electronic band structure calculations with spin-orbit coupling, a…
Bond rupture under the action of external forces is induced by temperature fluctuations. We show that measured forces from single molecule force spectroscopy experiments can be predicted from two quantities describing the bond that are the…
Altermagnets are an emerging class of collinear magnets with momentum-dependent spin splitting and zero net magnetization. These materials can be broadly classified into two categories based on the behavior of spin splitting at…
In this study, we systematically investigate the thermal and electronic transport properties of two-dimensional PbSe/PbTe monolayer heterostructure by combining first-principles calculations, Boltzmann transport theory, and machine learning…
Neumann's principle states that all physical properties of a material are bound by its symmetry. While bulk crystals follow well-defined point and space groups, phenomena at a substrate's surface could have less apparent symmetry origins.…