相关论文: High-Throughput $\textit{Ab Initio}$ Design of Ato…

Interfaces between materials play a crucial role in the performance of most devices. However, predicting the structure of a material interface is computationally demanding due to the vast configuration space, which requires evaluating an…

Selecting materials for hybrid cathodes for batteries, which combine intercalation and conversion materials, has gained interest due to their unique synergistic properties, which are not achievable by homogeneous materials. Here, we present…

In semiconductor superlattices, when Bragg oscillating electrons interact with an input electromagnetic field, frequency multiplication is possible. An ideal superlattice has a purely antisymmetric voltage current response and can thus…

Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated software framework capable of modeling partial occupation…

Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…

We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…

We introduce a computational framework (InterMat) to predict band offsets of semiconductor interfaces using density functional theory (DFT) and graph neural networks (GNN). As a first step, we benchmark OptB88vdW generalized gradient…

The development of modern civil industry, energy and information technology is inseparable from the rapid explorations of new materials, which are hampered by months to years of painstaking attempts, resulting in only a small fraction of…

The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of…

Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics, and beyond. Integrating material structure data with…

Interfaces such as grain boundaries in polycrystalline as well as heterointerfaces in multiphase solids are ubiquitous in materials science and engineering. Far from being featureless dividing surfaces between neighboring crystals,…

Interfacial charge transfer (ICT) provides a powerful route to engineer electronic phases in correlated oxide heterostructures, yet predictive design principles remain elusive. Here, we systematically investigate superlattices composed of…

Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term stability. In this context, crystalline compounds…

Introducing foreign ions, atoms, or molecules into emerging functional materials is crucial for manipulating material physical properties and innovating device applications. The intercalation of emerging new materials can induce multiple…

Two-dimensional (2D) materials are outstanding platforms for exotic physics and emerging applications by forming interfaces. In order to efficiently take into account the substrate screening in the quasiparticle energies of 2D materials,…

The paper addresses the problem of a Mode III interfacial crack advancing quasi-statically in a heterogeneous composite material, that is a two-phase material containing elastic inclusions, both soft and stiff, and defects, such as…

Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…

The contact resistance between two dissimilar semiconductors is determined by the carrier transmission through their interface. Despite the ubiquitous presence of interfaces, quantitative simulation of charge transport across such…

Superlattices (SLs) can induce phonon coherence through the periodic layering of two or more materials, enabling tailored thermal transport properties. While most theoretical studies assume atomically sharp, perfect interfaces, real SLs…

Determining a process-structure-property relationship is the holy grail of materials science, where both computational prediction in the forward direction and materials design in the inverse direction are essential. Problems in materials…