Materials Science
The alloying elements introduced into carbon steel to enhance its mechanical properties also diffuse into cementite (Fe$_3$C) particles, modifying their characteristics and thereby influencing the overall performance of the steel. This…
Two-dimensional (2D) materials have emerged as promising candidates as photocatalytic materials due to their large surface areas and tunable electronic properties. In this work, we systematically design and screen a series of…
For all collinear altermagnets, we sort out piezomagnetic free-energy invariants allowed in the nonrelativistic limit and relativistic piezomagnetic invariants bilinear in the N\'eel vector $\mathbf{L}$ and magnetization $\mathbf{M}$, which…
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for structurally and…
Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains one of the most promising…
We study the symmetry of the coupling between surface acoustic waves and ferromagnetic resonance in a thin magnetic film of CoFeB deposited on top of a piezoelectric Z-cut LiNbO3 substrate. We vary the orientation of the applied magnetic…
In this work, a theoretical study of spin transport in a pseudovalve spin (PSV) heterostructure is conducted. For the semiconductor (SC), the conduction band at the $\Gamma$ point of reciprocal space and spin-orbit coupling (SOC) are…
Cryptomelane is a hollandite-like material consisting of K$^+$ cations in an $\alpha$-MnO$_2$ tunnel-like crystallographic motif. A sample with stoichiometry K$_{1.448(3)}$Mn$_8$O$_{16}$ has been synthesised and its magnetic properties…
Strain engineering provides a powerful route for tuning the electronic properties of two-dimensional (2D) materials, but exploring the full multidimensional strain space with density functional theory (DFT) is computationally prohibitive…
Thermomigration is the driving force for hydrogen transport due to a temperature gradient. It can compete with hydrogen transport induced by stress gradients. While stress-driven hydrogen migration is well established, thermomigration…
Atomic electron tomography (AET) determines the three-dimensional (3D) coordinates and chemical identities of individual atoms from a series of scanning transmission electron microscopy images taken at different tilt angles. However, under…
Differential scanning calorimetry (DSC) is a standard tool for studying precipitation and phase transformations in aluminum alloys, yet its relation to mechanical performance has so far remained mostly indirect. Here, we demonstrate that…
Hydroxyapatite (HA) on a magnesium (Mg) surface is studied using density functional theory, to help understand the effect of HA coating and alloying in the surfaces of Mg-based biodegradable implants. We determine the adsorption energies…
The interaction of oxygen with cobalt and cobalt-based alloys has been a very important topic in the field of spintronics as it leads to enhanced orbital anisotropy and interfacial Dzyaloshinskii-Moriya interaction (DMI), which are crucial…
Stable and remarkable valley polarization effect is the key to utilizing valley degree of freedom in valleytronic devices. According to first-principles calculations and symmetry analysis, we reveal that valley polarization effect in…
In this paper, we examine the properties of spin-polarized interfaces consisting of single-molecule magnet bis(cyclopentadienyl)cobalt(II) (cobaltocene) and two-dimensional magnetic materials, semiconducting CrI$_3$ and metallic…
The orthorhombic crystal structure of the MgSnN$_2$ compound with Pna2$_1$ symmetry has been investigated as a low-cost, non-toxic material for photovoltaic (PV) applications using density functional theory (DFT) and spectroscopic limited…
Recent advances in nanoscale fabrication enable atomic-scale manipulation of two-dimensional (2D) materials by introducing engineered pores and perforations. This provides new opportunities to tailor functional properties of 2D materials…
Nonlinear phononics provides a powerful ultrafast route to control lattice excitations, enabling access to hidden quantum orders, phononic computing, and quantum transduction. However, dynamic control of anharmonic phonon interactions…
Acrylamide, with PubChem identifier CID=6579 is broadcasted to have four stable conformers contrasting with several journal publications characterizing only two or three. In this revision summary the discrepancy is clarified. Through very…