材料科学
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
We investigate the electronic and magnetic properties of copper-doped Pb$_{10}$(PO$_4$)$_6$O using a combination of density functional theory and many-body perturbation theory. The flat half-filled electronic band at the Fermi level is…
In this study, we have used atomistic phonon wave-packet simulations to investigate the manifestation of coherent phonons and phonon transmission in gradient superlattices (SL) based on ordered arrangements of varied SL period sizes. We…
The development of magnetoelectric materials requires chemical design strategies that integrate structural polarity with magnetic lattices capable of supporting competing spin interactions. Here, we demonstrate such an approach in the…
Predicting atomic-scale crack propagation in aluminum nitride (AlN) is critical for semiconductor reliability but remains prohibitively expensive via molecular dynamics (MD). We develop a diffusion-based generative machine learning model to…
A field theory is presented for predicting damage and fracture in quasi brittle materials incorporating effects of irreversible (plastic) deformation as well as elastic moduli that soften with damage. The new observation made here is that…
Unlike conventional approaches where topological order is statically fixed post-synthesis, we demonstrate that a single external knob-strain-can independently modulate topological order and functional responses in the Tc-adsorbed penta-hexa…
Determining crystal structures from experimental powder X-ray diffraction data remains challenging because peak overlap, preferred orientation, and impurity phases obscure atomic arrangements. We present RealPXRD-Solver, a generative model…
Junction spectroscopy techniques (JSTs) are powerful tools for investigating electrically active defects in semiconductors. Originally developed to study point-like defects in bulk semiconductors, JSTs have since been extended to…
Machine learning models for functional materials design require precise and informative representations of material systems. Common representations encode atomic composition and bonding but often do not include local coordination…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
Understanding atomic structures is crucial, yet amorphous materials remain challenging due to their irregular and non-periodic nature. The Wavelet Transform Radial Distribution Function (WT-RDF) offers a physics-based framework for…
Recently, two unusual features were theoretically predicted for the Raman response of out-of-plane phonons in magnetic two-dimensional materials hosting massive Dirac fermions. First, the phase difference between certain Raman tensor…
An ultrafine grained magnesium alloy has been produced through room temperature high-pressure torsion (HPT) of solutionised Mg-1.35 wt.%Mn. Dynamic precipitation of nanometer-scale Mn particles occurred during deformation. These particles…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
The effect of the selenium concentration in the composition of the $Cd_{1-x}Zn_{x}Te_{1-y}Se_{y}$ semiconductor crystals on their etching with a bromine-methanol solution was studied. A thermodynamic model is proposed to describe the degree…
The ordering of magnetic or electric dipoles leading to real-space topological structures is at the forefront of materials research as their quantum mechanical nature often lends itself to emergent properties. Atomic lattice vibrations…
Proximity effects not only complement the conventional methods of designing materials, but also enable realizing properties that are not present in any constituent region of the considered heterostructure. Here we reveal an unexplored…
Kagome materials have garnered substantial attention owing to their diverse physical phenomena, yet canonical systems such as the AV$_3$Sb$_5$ family exhibit poor $Z_{2}$-type topological properties, spurring an urgent quest for kagome…
In this work, we explore the impact of spatially controlled Zr and Al heterogeneous co-doping in HfO$_2$ thin films tailored for metal-ferroelectric-insulator-semiconductor (MFIS) gate stacks of ferroelectric field effect transistors…