材料科学
Understanding and controlling interfacial electronic coupling in two-dimensional (2D) heterostructures is essential for designing functional materials for electronic, optoelectronic, and catalytic applications. Here, we investigate vertical…
BiFeO3 is a model multiferroic in which the ferroelectric polarization is coupled to ferroelastic lattice distortions, yet deterministic control of its domain structure remains limited by high switching fields and competing polarization…
Graphene monolayer is a material with zero band gap, because of which its applications in optoelectronics are limited. The question arises, can we modify the optoelectronic properties of graphene by doping it with other atoms? Synthesis of…
We assess the ability of the Thomas--Fermi--von Weizsacker (TFW) functional within orbital-free density functional theory (DFT) to describe itinerant magnetism. Magnetic stability is evaluated through the susceptibility obtained from the…
The recent development of freestanding oxide thin films opens up exciting opportunities for the design of novel heterostructures with enhanced functionalities. Here, we explore the fabrication of membranes consisting of dense arrays of…
CO2 reduction requires efficient catalysts, yet materials discovery remains bottlenecked by 10-20 year development cycles requiring deep domain expertise. This paper demonstrates how large language models can assist the catalyst discovery…
Graphene hydrogels were created and loaded with uranyl nitrate or thorium nitrate and freeze-dried to produce graphene aerogel nuclear fuels. These aerogels had densities between 0.018-0.035 g/cm3 and consisted of ~7.3 +- 0.5%…
We theoretically investigate the stability and transport properties of topological interface states (IFs) in 9-7-9 and 15-13-15 armchair graphene nanoribbon heterostructures (AGNRHs) laterally embedded in boron nitride (BN) sheets. Two…
Hexagonal diamond (h-diamond), or Lonsdaleite, has been reported to be a wide-bandgap semiconductor with high thermal conductivity and hardness. Our \textit{ab initio} calculations reveal its exceptionally high carrier mobility at room…
The strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) functional is a milestone achievement of electronic structure theory. Recently, a revised and restored form (r$^2$SCAN) has been…
TbFe$_{2}$D$_{4.2}$ deuteride crystallizes in a monoclinic structure ($Pc$ space group) with deuterium inserted into 13 [Tb$_{2}$Fe$_{2}$] and 5 [TbFe$_{3}$] tetrahedral interstitial sites. Its structural evolution versus temperature has…
Two-dimensional chiral magnets are known to host a variety of skyrmions, characterized by an integer topological charge. However, these systems typically favor uniform lattices as a thermodynamically stable phase composed of either…
Lattice vibrations are highly sensitive to crystal symmetries and their changes across phase transitions. The latter can modify irreducible (co)representations and corresponding infrared and Raman selection rules of phonons. This concept is…
Multiferroics exhibit significant potential for low-power spintronic devices due to magnetoelectric coupling. Here, we discuss an emerging class of altermagnetic multiferroics, a system demonstrating distinct advantages including zero net…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
We discover a rare structural manifestation of the Goldstone paradigm in a hexagonal polytype of the archetypal ferroelectric BaTiO3. First-principles calculations confirm the Goldstone character of the order parameter, and high-resolution…
Understanding the spatial arrangements of atom-centered coordination octahedra is crucial for relating structures to properties for many materials families. Traditional case-by-case inspection becomes a prohibitive task for discovering…
Four-dimensional scanning transmission electron microscopy (4D-STEM) provides rich, atomic-scale insights into materials structures. However, extracting specific physical properties - such as polarization directions essential for…
Quantum sensing of meV-scale scattering and absorption of impinging particles with electrons in solid state detectors is a challenging technological advancement with the potential to enable breakthroughs in quantum information applications…
Short-chain per- and polyfluoroalkyl substances (PFASs) are increasingly replacing regulated long-chain PFASs, yet they remain challenging to remove from water due to their high persistence, mobility, and weak affinity toward conventional…