Materials Science
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,…
Precise orientation of symmetry-mismatched epilayers on van der Waals (vdW) substrates via heteroepitaxy has commonly been achieved through surface treatment processes to accommodate weak interlayer registry and bonding strength, thereby…
Long-term chemical durability of glass, crucial for immobilizing nuclear waste, is governed by glass properties such as composition, surface geometry, as well as external factors like thermodynamic conditions and surrounding medium. Despite…
Twist-engineering of topological phases in two-dimensional materials offers a powerful route to modulate electronic structure beyond conventional strain or chemical control. In particular, group 15 (pnictogens) monolayers such as bismuthene…
The coexistence of topological states with different dimensionalities in a single crystalline system offers a unique platform to study the interplay of distinct fermionic excitations. Here, integrating first-principles calculations with…
Topologically nontrivial magnetic textures such as skyrmions offer promising opportunities for spintronic applications. In recent years, it has been shown that the magnetic properties of layered materials can be affected by depositing…
We developed a machine learning interatomic potential (MLIP) for Ge-rich GeSbTe alloys of interest for applications in phase change memories embedded in microcontrollers. The MLIP was generated by fitting with a neural network method a…
The coexistence of step bunching and step meandering remains contradictory in the understanding of the unstable step-flow growth. Considered separately, the two instabilities have generated rich but largely independent modeling traditions.…
Ferromagnetic elastic slender structures offer the potential for large actuation displacements under modest external magnetic fields, due to the magneto-mechanical coupling. This paper investigates the phase portraits of the Hamiltonian…
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable…