Materials Science
Extracting 3D atomic coordinates from spectroscopic data is a longstanding inverse problem. We present an equivariant diffusion model that generates site-specific 3D structures directly from near-edge spectra (ELNES/XANES). Trained on Si-O…
Chromium thiophosphate is a long-known material: a layered semiconducting antiferromagnet. Its recently discovered gate-tunable metamagnetic phase transitions, the remarkable positive and oscillating magnetoresistance as a tunnel barrier,…
This work develops a unified framework for inferring, representing, and statistically characterizing an anisotropic strength surface directly from molecular dynamics data. Large-scale tensile loading simulations are used to generate failure…
Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based…
The p-type transistor is an indispensable component of semiconductor technology, enabling complementary operation with n-channel transistors for computation, storage, and communication. Achieving both high robustness and high efficiency is…
Growing stress-free epitaxial films by van der Waals epitaxy (vdWE) is of interest for realizing flexible optoelectronics and energy devices from freestanding epilayers. However, vdWE of non-layered materials is often presumed or claimed on…
Beyond active material intrinsic properties, the electrode manufacturing process is a crucial step to reach high energy density and long-life of Li-ion batteries. In particular, very high pressures are applied to the electrode during the…
Interfaces are the key to next generation high energy batteries including solid state Li metal batteries. In solid state batteries, the buried nature of solid solid electrolyte electrode interfaces makes studying them difficult. Neutrons…
Response of refractory high-entropy alloys MoNbTaVW and HfNbTaTiZr to ultrafast laser radiation is modelled with the hybrid code XTANT-3, combining tight-binding molecular dynamics with the transport Monte Carlo and Boltzmann equation. A…
The shandite structure hosts transition metal ions arranged in kagome layers. These layers are stacked rhombohedrally and are interspersed with post-transition metal ions and chalcogens. The electronic states near the Fermi level are…
The crystal structure of La 4 Ge 3S 12 has been known to be noncentrosymmetric for almost four decades. This characteristic inversion symmetry breaking suggests the presence of nonlinear optical properties. Yet only recently have nonlinear…
Laser pulses are known to induce symmetric demagnetization: equal loss of magnetic moments in the identical sublattices of antiferromagnets and ferromagnets at ultrashort timescales. Using time-dependent density functional theory, we show…
It is widely accepted that spin-orbit coupling (SOC) generally locks spin and spatial degrees of freedom, as a result, the spin, despite being an axial vector, is fixed and cannot rotate independently, and the magnetic system should be…
Despite significant advances in lead-free perovskite photovoltaics, achieving a balance among environmental safety and high optoelectronic performance remains challenging. The inorganic double perovskite Cs2AgBiBr6 has emerged as a…
Fast directional solidification during Laser Additive Manufacturing (LAM) produces a complex microstructure in nickel-based superalloys, comprising columnar grains with cellular sub-grain structures and carbides. Using non-destructive…
This study investigates the structural stability of ionized gold clusters of sizes ranging from 22 to 100 atoms, contrasting compact, cage and planar structures. While it is well known that neutral clusters in the upper part of this size…
The magnetic groundstate of RuO$_2$ remains controversial, with experimental evidence for a nonmagnetic groundstate of ideal bulk material and indications of a magnetic state in strained thin films. Here, I investigate the N\'eel…
Decoding the self-assembly mechanism of metal-organic frameworks is a crucial step in reducing trial-and-error tests in their synthesis protocols. Atomistic simulations have proven essential in revealing molecular-level features of MOF…
Moir\'e semiconductors offer flat bands where Coulomb interactions and band topology intertwine, while interlayer coupling plays a central role in forming the moir\'e potential. However, limited interlayer coupling strength and the lack of…
The localized states in the band gap of amorphous phase change alloys like Ge$_2$Sb$_2$Te$_5$ control the electrical conduction via the Poole-Frenkel mechanism. Understanding the origin of in-gap states and their evolution in time during…