材料科学
The brownmillerite-type barium indate (Ba$_2$In$_2$O$_5$) is a potential electrolyte for mixed ionic-electronic conduction in solid oxide fuel cells. Revealing the defect chemistry of this material is key to understanding its ionic and…
This paper reports on a systematic first-principles molecular dynamics investigation of binary (TlO$_{0.5}$)$_{y}$-(TeO$_2$)$_{1-y}$ and ternary $(TiO$_{2}$)$_{x}$-(TlO$_{0.5}$)$_{y}$-(TeO$_2$)_{1-x-y}$ tellurite glasses. The obtained…
The dynamical Kubo-Toyabe (dKT) function is extended to describe the spin relaxation under the coexisting dynamical and static internal magnetic fields. A detailed re-evaluation of the previous $\mu^\pm$SR data in Na$_x$CoO$_2$ using this…
The intricate interplay between flat bands, Dirac cones, and magnetism in kagome materials has recently attracted significant attention from materials scientists, particularly in compounds belonging to the RMn6Sn6 family (R = Sc, Y, rare…
Achieving parametric excitation in an oscillating physical system involves periodically adjusting one of its parameters to modulate the oscillator's natural frequency. This phenomenon has been observed in numerous systems within physics and…
Mercury telluride is a canonical material for realizing topological phases, yet a full understanding of its electronic structure remains challenging due to subtle competing effects. Using first-principles calculations and…
The integration of machine learning techniques in materials discovery has become prominent in materials science research and has been accompanied by an increasing trend towards open-source data and tools to propel the field. Despite the…
We present a quantitative theory for simulating the electrically detected magnetic resonance (EDMR) of silicon vacancy-related spin pairs in silicon carbide using steady-state Lindblad master equations. In our theory, we consider V1a and…
We use multiband real space Green's functions computed using open-boundary conditions for clean GaN to exactly solve the potential-scattering Dyson equation to obtain the electronic structure of single nitrogen and gallium vacancies. From…
Light-induced sliding ferroelectricity in two-dimensional van der Waals materials enables polarization control via relative layer motion. However, polarization switching occurs on the time scale of shear modes (tens of ps) and requires very…
Integrating spin-dependent functionality with mainstream semiconductor technology is a central goal of modern spintronics, yet most candidate materials remain incompatible with silicon-based platforms. Here, we report the direct epitaxial…
Transparent conducting oxides (TCOs) are central to optoelectronic technologies, yet their design is often guided by popular figures of merit that are disconnected from the electrical requirement of actual devices. As a result, widely used…
Peritectic melting of Ti--Ag has been shown experimentally to form bicontinuous structures, but the mechanism remains unclear. Here we use phase-field simulations to show that these structures arise from a morphological instability of…
We present kikuchipy, an open-source toolbox for analysis of electron backscatter diffraction patterns, written in Python. The software is capable of both Hough and dictionary indexing and orientation and/or projection center refinement of…
Lead-halide perovskites were demonstrated to exhibit some of the largest known optical nonlinearities, yet their potential for frequency conversion remains largely untapped. Here we demonstrate ultra-broadband four-wave mixing of near- and…
Polarization switching in ferroelectric BaTiO3 can proceed through fundamentally different mechanisms - yet the conditions that determine which pathway is realized remain poorly understood. Using machine-learning potential-based molecular…
Spin layer groups are the crystallographic symmetry groups with a periodic plane, and their symmetry operations are inherited from three-dimensional (3D) spin space groups. However, the direct application of 3D symmetry groups to…
Structural changes in a glass due to deformation are subtle and difficult to quantify using conventional imaging and diffraction techniques. Additionally, transmission electron microscopy (TEM) sample preparation using energetic ions often…
High entropy oxides (HEOs) can possess long-range ordered magnetic states despite their extreme chemical disorder. Very little is known about how the different chemical constituents in HEOs contribute to the emergence of these magnetic…
An extensive diffusion analysis is presented for binary Ni-X and ternary Ni-Al-X (X = Cr, Mo, Ta, W, Re) systems, which play a crucial role in microstructural evolution and phase stability in Ni-Al-based superalloys. Specifically, we…