材料科学
Altermagnets are a new class of magnets accompanying global time-reversal symmetry breaking (TRSB) without net magnetization. The TRSB results in formation of novel altermagnetic domains. Features of altermagnetic domains, in particular…
We investigate optically induced phase transitions in the two-dimensional (2D) ferroelectric (FE) material Nb2O2I4 using real-time time-dependent density functional theory (rt-TDDFT). Our results demonstrate that tailored laser pulses can…
Magnetoacoustic devices that harness the strong coupling between acoustic waves and magnons have emerged as a promising platform for energy-efficient spintronics. Laser-generated pulsed surface acoustic waves (SAWs) are particularly…
In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correction for the dispersion forces, relatively to their ability to…
We present a study of the melting dynamics of a two-phase eutectic solid. In situ, thin-sample experiments using a transparent eutectic alloy and two-dimensional phase field simulations calibrated for the very same alloy are combined to…
Altermagnet-based heterojunctions have demonstrated magnetoresistive effects in experiments, however, a predictive theoretical model for non-ferromagnetic structures has remained elusive. In this work, we develop a tunneling-based…
Rutile RuO$_2$ has attracted great interest recently, as its magnetic ground state remains controversial. Experimental studies have reported either nonmagnetic or altermagnetic (AM) ground states in different crystalline samples of RuO$_2$,…
Mound formation on flat and miscut crystal surfaces exhibits distinct growth behaviors. While mound structures are the predominant feature on flat surfaces, miscut surfaces display a smooth transition from meandered patterns to…
Electroforming of metal-oxide-metal memristors is generally attributed to the creation of oxygen-vacancy filaments within the oxide, with noble metal electrodes such as Pt and Au remaining chemically inert. Here, we demonstrate that…
Mg-IV-N\textsubscript{2} compounds with IV=Si, Ge, Sn are ultra-wide band gap semiconductors with various potential electronic and optoelectronic applications. They share the \textit{Pna}2\textsubscript{1} space group crystal structure.…
As the number of theoretically predicted materials continues to grow, it becomes increasingly important to assess not only their thermodynamic stability but also their kinetic viability under realistic synthesis conditions. In this study,…
\textit{Ab initio} pseudo-atomic orbital (PAO) Hamiltonians express the electronic structure of a solid in a compact, localized basis that spans the same Hilbert space as a conventional Slater--Koster tight-binding model, thereby providing…
The large-area synthesis of high-crystalline-quality two-dimensional (2D) materials is at the core of novel material integration for semiconductor technology. This effort relies on developing fabrication and characterization techniques that…
Here we analyze multiple symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural Mo$_x$W$_{1-x}$S$_2$ alloy using density-functional theory and Monte Carlo simulations. Our results…
Prospective spintronic memory and logic devices will benefit from the negligible stray field and ultrafast magnetic dynamics inherent to antiferromagnets [1]. However, realizing isothermal, nonvolatile, and deterministic switching of…
Being motivated by recent synthesis of a monolayer of gold, named goldene, from the nano-laminated ternary ceramic phase of Ti3AuC2, we are proposing two phases of goldene viz. goldene-I and goldene-II as anode material for Lithium-Ion…
Electronegativity is a cornerstone of chemical intuition, essential for rationalizing bonding, reactivity, and material properties. However, prevailing scales remain empirically derived, often relying on parameterized models or composite…
Semicoherent precipitates govern strength, stability and transformation pathways in structural alloys, yet the kinetic defect process underlying their three-dimensional growth has remained unresolved. Here we show that lath growth is driven…
Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the…
First-principles based crystal structure prediction (CSP) methods have revealed an essential tool for the discovery of new materials. However, in solids close to displacive phase transitions, which are common in ferroelectrics,…