材料科学
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…
Plastic deformation is widely regarded as an intrinsically dissipative phenomenon and its theoretical description is largely phenomenological. We argue instead that plasticity possesses a non-dissipative, symmetry determined backbone:…
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…
Two-dimensional heterostructures combining sp-sp2 hybridization,blending graphene with graphyne-based allotropes, offer substantial potential for enhancing the tunability of electronic and transport properties while providing significant…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning…
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…