Materials Science
The controlled propagation of spin textures at bifurcations is a critical challenge for racetrack-based logic devices. Here, we investigate the effect of longitudinal and transverse magnetic fields on the propagation of magnetic…
The rational design of new materials emerges as an important direction to explore new topological materials, which is based on the understanding of the correlation between crystal and electronic structures. In this paper, we perform a…
We present a comprehensive first-principles investigation of defects in 4$H_b$-TaS$_2$. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-insulating 1T and metallic 1H layers gives rise to exotic…
Determining transition states (TSs) of surface reactions is central to understanding and designing heterogeneous catalysts but remains computationally prohibitive with density functional theory (DFT). While machine learning potentials…
Ion irradiation is a versatile tool for nanostructuring surfaces, yet the roles of energy deposition and dissipation at the surface and in ultrathin materials remain poorly understood. In this study, we investigate nanopore formation in…
The practical utilization of MnP in chiral spintronic devices is fundamentally constrained by its low helical ordering temperature ($T_{\rm S}$). Here, we demonstrate that Ru substitution in Mn$_{1-x}$Ru$_x$P single crystals drives a highly…
Low dimensional materials are critical for enabling next generation applications that are central to addressing critical global challenges. Titanium dioxide nanostructures stand out due to their structural versatility and relevance to…
Vacancy-mediated diffusion in multi-principal element alloys (MPEAs) remains poorly understood. Existing computational methods face challenges in connecting electronic structure to macroscopic transport coefficients due to the large number…
As interconnect dimensions continue to shrink, the industry-standard copper faces a critical increase in resistivity, presenting a significant hurdle to overall device performance. To overcome this limitation, this work investigates the…
We investigate the magnetic and transport evolution in Mn$_{3+x}$Ga$_{1-x}$C ($0 \le x \le 0.60$), where Mn substitution at corner Ga sites induces lattice contraction and suppresses the antiferromagnetic order of Mn$_3$GaC. As $x$…
The comprehensive description of both the electrical transport along conductive domain walls (CDWs) in lithium niobate (LNO) single crystals and the charge injection at the interfacing metal electrodes, emerged to be a complex challenge.…
Traces of water can profoundly alter the dielectric response of functional oxides, yet such effects have remained largely unrecognized in systems where colossal dielectric behaviour has been widely reported. Here, we investigate the impact…
Grain boundaries can block slip-band propagation and generate intense local stress and strain fields that influence subsequent deformation and damage initiation in polycrystalline metals. Conventional geometric criteria, such as Schmid…
Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…
Predicting microstructure evolution during thermomechanical treatment is essential for determining the final mechanical properties of a material, yet conventional simulations based on Partial Differential Equations (PDEs) remain…
The polarization of soft and tender X-rays serves as a widely utilized probe for investigating diverse physical properties, such as magnetic order in materials. However, experimental methods for determining the polarization of tender X-rays…
Epitaxial heterostructures of two-dimensional van der Waals magnets and topological insulators offer a powerful platform for probing interfacial spin interactions that govern magnetic textures in low-dimensional quantum systems, while…
In this review article fundamentals of aberration corrected phase contrast transmission electron microscopy for the structural characterization of materials at atomic length scale is presented. The word structure entails atomic arrangement…
Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…
Crystal structure optimization is fundamental to materials modeling but remains computationally expensive when performed with density-functional theory (DFT). Machine-learning (ML) approaches offer substantial acceleration, yet existing…