材料科学

Materials science data collection can be expensive, making the reuse and long-term utility of datasets critical important for future discovery campaigns. In practice, researchers prioritize a subset of properties due to research interests.…

When calculating residual strain via neutron or X-ray diffraction, uncertainties propagated from the peak fit are often inadequate to describe the true scatter of measurements about a singular strain state, such as one that should describe…

Using B2 MoTa, the strongest B2 former among group V/VI refractory binaries, as a model system, we compute temperature-dependent Gibbs energies of formation of vacancies and antisites from ab initio calculations up to 3000 K at the…

This work establishes key technological guidelines for designing diamond-based optoelectronic devices, derived from a first-principles investigation of two architectures: a PIN junction with a boron-vacancy-boron (BVB) intermediate-band…

Defect centers in GaN emerge as bright sources of single-photons which recently have been demonstrated to optically interface a localized spin. However, the structure and composition of these defects as well as their efficient excitation…

We report on a two-step ultrahigh vacuum chemical vapor deposition synthesis of a vertical Ir(111)/borophene/hexagonal boron nitride heterostructure, using borazine as a single-source precursor. The process takes advantage of the finite…

Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…

Nitinol technology, besides utilizing the functional thermomechanical properties derived from the B2 cubic to B19' monoclinic martensitic transformation, also exploits the excellent plastic deformability of NiTi in the martensite state. It…

The moir\'e pattern, which emerges due to a relative rotation between two monolayers of transition metal dichalcogenides, features a long lattice period for small twist angles. The resulting band structure modulation acts as an effective…

We prepared Mn- and Ti mono-doped and co-doped BaFe12O19 hexaferrites via solid-state reaction. Mn ions preferentially occupy the 4f2 and 2b sites, while Ti ions mainly substitute the Fe3+ ions at 4f1 and 12k sites as revealed by the Raman…

Large-scale molecular dynamics simulations of shear deformation under constant pressures of amorphous silicon, PT from low-density-amorphous (LDA) to high-density-amorphous (HDA) Si, and formation of shear bands (SBs) are performed using…

Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…

It is well established that magnetic fields have a significant effect on transport in certain classes of electronic conductors. Less reported, however, are similar effects in solid ionic conductors. Despite the rarity of Hall mobility…

Hydrogen is a promising candidate for the light element in terrestrial planetary cores. Its incorporation into iron causes significant volume expansion, leading to a substantial density deficit. Although extensive studies have been…

Optically active solid-state spin defects are promising candidates for quantum applications, however a unified theoretical framework to predict their spin dynamics at high temperatures is not yet available. Here, using Kubo linear--response…

Ensembles of negatively charged boron vacancy (V$_{\text{B}}^-$) centers in hexagonal boron nitride (hBN) have emerged as a two-dimensional spin qubit system interfaced with optics to advance nanoscale quantum sensing. However, a…

A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies, reaction pathways, and catalytic performance. Existing…

Passivating defects and restricting defect mobilities in halide perovskites to increase device lifetimes has become a main field of research. Modeling structure and mobility of point defects is an essential contribution to this endeavor. We…

The optical control of domain structures in ferroelectrics is of great interest. In the present work, we demonstrate the reliable creation of charged domain walls - conductive channels in otherwise insulating barium titanate - by a combined…

The realization of bulk metallic altermagnetism has remained elusive despite the growing number of candidate materials. Here, we present evidence that moderate cobalt substitution ($\sim$15%) drives the correlated narrow-gap semiconductor…