Materials Science
The relationship between plastic deformation accommodation structures and residual elastic strain fields in deformed metals is poorly understood at the intragranular scale, largely because no experimental technique has provided…
This study presents a systematic investigation of Mn$_{1-x}$Pb$_{x}$(Bi$_{1-y}$Sb$_{y}$)$_{2}$Te$_{4}$ crystals over a wide range of concentrations (x = 10-60%, y = 5-60%). It was found that the value of the bulk band gap is determined…
Achieving continuous control over macroscopic thermal expansion remains a fundamental challenge in solid-state physics. Using classical and path-integral molecular dynamics alongside lattice dynamics at near-\emph{ab initio} accuracy, we…
Driven by high-throughput experimentation, computational modeling, and artificial intelligence (AI), materials data has expanded at an unprecedented rate. Conventional materials databases function only as passive repositories, archiving raw…
CsPb(Cl1-xBrx)3:Yb3+ has been widely reported as a broadband quantum-cutting material with a photoluminescence quantum yield exceeding 100%, making it a promising candidate for enhancing the blue-green spectral response of silicon…
Ultrafast optical on-off switching of magnetic order promises near-petahertz information processing. Recently, it has been proposed that non-magnetic semiconductors with narrow band edges or strong exchange interactions could display…
Mid- and far-infrared optical pulses have found wide applicability in experiments in which collective modes of solids are driven nonlinearly, as a means to manipulate functional properties of materials on ultrafast time scales. In the…
Maximizing ionic conductivity remains a fundamental challenge in the atomistic design of solid electrolytes. To this end, we present a framework that combines kinetic Monte Carlo (KMC) and factorization machine with quadratic-optimization…
Altermagnetism features strong momentum-dependent spin splitting despite zero net magnetization, offering a transformative platform for next-generation spintronics. However, the nonvolatile and deterministic switching between its two…
In this work, we investigate the role of oxygen (O) on the performance of top-gate (TG) atomic-layer-deposited (ALD) oxide semiconductor transistors. The results reveal distinct defect characteristics and positive bias temperature…
Ge2Sb2SexTe5-x (GSST) alloys represent an emerging class of phase-change materials for integrated photonics. However, the microscopic origins underlying their superior performance compared to the parent compound Ge2Sb2Te5 remain elusive. By…
Generative AI and high-throughput DFT pipelines propose millions of inorganic crystal structures, but lack a calibrated reference frame against experimentally realized chemistry. Here we embed 167,500 Inorganic Crystal Structure Database…
W\"achtersh\"auser's theory proposes iron-sulfur minerals as key platforms for molecular synthesis and supramolecular organization in prebiotic environments. However, defects have been traditionally considered at the center of such…
A lack of spontaneous internal polarization makes cubic GaN (c-GaN) a well-suited material for emerging micro-LED-based short-range communication, where c-GaN promises increased speed over conventional hexagonal GaN (h-GaN). Although c-GaN…
Structure and chemical composition of non-stoichiometric $\mathrm{(N \times H)}$-polytypes, $\mathrm{N} \in \{3,\,4,\,5,\,6,\,7\}$, belonging to the family of La2WO6-related tungstates, are presented and the basic rules behind their…
State-of-the-art artificial intelligence (AI) and Machine-Learning (ML) tools have not yet enabled rapid design of next-generation materials. Detailed physical understanding of how material properties affect device performance is required…
The prediction of crystal structures is a key challenge in chemistry and materials science, but evolutionary crystal structure prediction (CSP) remains computationally expensive because it relies on repeated \textit{ab initio} relaxations…
Scanning transmission electron microscopy (STEM) is a cornerstone of our understanding of oxide interfaces and superlattices. No other technique provides the same level of insight into structure, chemistry, composition, and dynamics across…
We introduce a real-space, linear-scaling Bethe-Salpeter framework that enables excitonic spectroscopy in large and possibly disordered boron-nitride-derived systems. Thanks to the use of a sublattice-resolved perturbative decoupling that…
We perform density functional theory (DFT) calculations to investigate five-metal high-entropy borides (HEBs) in the hexagonal AlB$_2$ structure, considering all 126 possible elemental combinations among the nine group 4-6 transition metals…