材料科学
The FAIR principles have transformed how computational data and workflows are shared in materials research, yet existing repositories can only serve pre-computed entries -- broad coverage is perpetually incomplete and cannot adapt to new…
Ga2O3 thin films were deposited by reactive magnetron sputtering from a liquid gallium target. The influence of deposition temperature, substrate type, and discharge parameters on the structural and electrical properties was systematically…
Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely…
Heterogeneous nucleation from defects dominates the electric field required for polarization switching of ferroelectrics. Here, we consider the switching of a nominally non-switchable polar thin film of AlN due to the proximity effect…
Low-temperature plasma processing is a promising technique for tailoring transition metal dichalcogenides (TMDs). For chalcogen substitution processing, a key challenge is to identify the ion energy window that enables selective chalcogen…
Transient grating spectroscopy (TGS) is a material characterization technique based on laser-induced thermoelastic excitation of thermal and acoustic gratings. On opaque samples, these gratings are dynamic surface displacements that reflect…
We present a comprehensive first-principles investigation of carbon self-interstitial defects in diamond, ranging from mono- to hexa-interstitial complexes. By quantum mechanical density functional theory, empowered by interatomic potential…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
Angle-resolved photoemission spectroscopy is a powerful experimental technique for studying anisotropic many-body interactions through the electron spectral function. Existing attempts to decompose the spectral function into non-interacting…
The design of shape memory alloys (SMAs) with high transformation temperatures and large mechanical work output remains a longstanding challenge in functional materials engineering. Here, we introduce a data-driven framework based on…
It is known that swift heavy ion (SHI) irradiation at temperatures below $\sim$1000 K does not cause structural damage in the bulk SiC. However, the effect of the SiC film thickness on the formation and structure of SHI tracks over a wide…
Lightweight, high-strength structural materials are component enablers in transportation and aerospace, reducing carbon footprints and enhancing fuel efficiency. Cast aluminium alloys, mainly based on eutectic compositions, make up 85% of…
The layered delafossite-like antiferromagnet AgCrSe$_2$ is a superionic conductor at high temperatures and has been reported to exhibit anomalous Hall behavior and Kondo physics at low temperatures. These extraordinary transport properties…
Standard density functional theory (DFT) routinely misclassifies the electronic ground state of correlated and structurally complex compounds, predicting metallic behaviour for materials that experiments report as semiconductors. Each such…
This letter is presenting a simple but effective mechanism that explains why ,during tritium aging, metal tritides retain most helium-3 for years and then suddenly release massive amount. The mechanism is based on the hypothesis that…
Surface confined electronic states provide a fertile ground for discovering emergent phenomena that have no counterpart in the bulk, offering new routes to manipulate correlations, symmetry breaking, and dimensionality at the atomic scale.…
The intrinsic anomalous Hall effect (IAHE) provides a powerful transport fingerprint of quantum magnets, with its linear and second-order responses distinguishing ferromagnets and $\mathcal{P}\mathcal{T}$-symmetric antiferromagnets,…
Kagome materials are known for hosting emergent quantum phenomena driven by the interaction between different lattice, charge and spin orders. Here, we present a detailed angle resolved photoemission (ARPES), density functional theory (DFT)…
The high-temperature ceramic compound Al5C3N with promising application usage belongs to the scarcely studied Al-C-N system. It was originally reported as an ordered compound in the non-centrosymmetric space group P63mc and described as a…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…