材料科学
Copper halides Cs3Cu2X5 (X=Cl, Br, I) are promising materials for optoelectronic applications due to their high photoluminescence efficiency, stability, and large Stokes shifts. In this work, we uncover the chemical bonding origin of the…
Ultrafast optical excitation of metals induces a non-equilibrium energy distribution in the electronic system, with a characteristic step-structure determined by Pauli blocking. On a femtosecond timescale, electron-electron scattering…
Mn-Sb site mixing directly impacts both the magnetic and topological properties of MnSb2Te4. This study reveals, unlike previously believed, that these anti-sites can be unevenly distributed within the crystal. To that end, a…
Colloidal semiconductor nanocrystals are promising building blocks for optoelectronics due to their solution processability, spectral tunability, and ability to self-assemble into complex architectures. However, their use in lasing…
The ability to generate quantum light at room temperature on a mature semiconductor platform opens up new possibilities for quantum technologies. Heteroepitaxial growth of gallium nitride on silicon substrates offers the opportunity to…
Tungsten exhibits exceptional temperature and radiation resistance, making it well-suited for applications in extreme environments such as nuclear fusion reactors. Additive manufacturing offers geometrical design freedom and rapid…
Impact ionization probabilities were calculated in a CdHgTe quantum well, where the distance between electron subbands is close to the band gap energy. This band structure enables impact ionization with small momentum transfer for electrons…
Two-dimensional Janus structures have garnered rapidly growing attention across multidisciplinary fields. However, despite extensive theoretical and experimental efforts, a principle for designing intrinsic Janus materials remains elusive.…
Anomalous Hall effect studies on ultrathin Si(50Angstrom)/Fe(t_Fe) bilayers were performed at 300 K. Giant enhancements of about 60 times in saturation anomalous Hall resistivity and 265 times in anomalous Hall coefficient (R_s) were…
SiO2/Fe/SiO2 sandwich structure films fabricated by sputtering were studied by varying the Fe layer thickness (t_Fe). The structural and microstructural studies on the samples showed that the Fe layer has grown in nanocrystalline form with…
Anomalous Hall effect studies were performed at 300 K on Si/Fe multilayers prepared by dc magnetron sputtering. About 60 times enhancement in the saturation Hall resistance and 80 times enhancement in anomalous Hall coefficient are obtained…
Accelerating alkali-ion battery discovery requires accurate modeling of atomic-scale kinetics, yet the reliability of universal machine learning interatomic potentials (uMLIPs) in capturing these high-energy landscapes remains uncertain.…
The potential of hybrid improper ferroelectrics (HIFs) in electronic and spintronic devices hinges on their ability to switch polarization. Although the coupling between octahedral rotation and tilt is well established, the factors that…
We report the discovery of a ternary compound, Eu$_{0.8}$Pt$_6$Al$_{16.4}$. We determine its chemical and structural characteristics based on energy-dispersive X-ray spectroscopy as well as both powder and single-crystal X-ray diffraction,…
Exploring the electron tunneling mechanisms in diverse materials systems constitutes a versatile strategy for tailoring the properties of optoelectronic devices. In this domain, bipolar vertical tunneling junctions composed of van der Waals…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
Accurately modeling compounds with partially filled $d$ and $f$ shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from local or semi-local exchange-correlation functionals. Hubbard…
The study of Eu intermetallic compounds has allowed the exploration of valence fluctuations and transitions in 4f electron systems. Recently, a Eu$_2$Pt$_6$Al$_{15}$ phase synthesized by arc-melting followed by a thermal treatment was…
We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four $GW$ variants $-$ $G_{0}W_{0}$ using the Godby-Needs plasmon-pole approximation…
Reinforcement fine-tuning played an instrumental role in enhancing the instruction-following and reasoning abilities of large language models. In this work, we employ reinforcement fine-tuning for materials design, in which discriminative…