相关论文: Predicting interface structures: From SrTiO$_3$ to…

Nanomaterials with core-shell architectures are prominent examples of strain-engineered materials, where material properties can be designed by fine-tuning the misfit strain at the interface. Here, we elucidate the full 3D atomic structure…

Data driven methods have transformed the prospects of the computational chemical sciences, with machine learned interatomic potentials (MLIPs) speeding up calculations by several orders of magnitude. I reflect on theory driven, as opposed…

Tailoring the functional properties of advanced organic/inorganic heterogeonous devices to their intended technological applications requires knowledge and control of the microscopic structure inside the device. Atomistic quantum mechanical…

This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…

Both single layer Ga2O3 (SLGO) and graphene are attractive due to their respective electronic and mechanical properties such as wide bandgap and high electrical conductivity. Bringing them together by using van der Waals force to form a…

How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…

We experimentally investigated the properties of graphite layers produced by an easy and non-conventional method of repeatedly rubbing conventional random stacked graphite bulk against insulating and semiconductor substrates. The patterned…

The interfacial structures and interactions of two-dimensional (2D) materials on solid substrates are of fundamental importance for the fabrication and application of 2D materials. However, selection of a suitable solid substrate to grow 2D…

The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically…

We study Ti 1s near-edge spectroscopy in PbTiO$_3$ at various temperatures above and below its tetragonal-to-cubic phase transition, and in SrTiO$_3$ at room temperature. Ab initio molecular dynamics (AIMD) runs on 80-atom supercells are…

Interface problems have long been a major focus of scientific computing, leading to the development of various numerical methods. Traditional mesh-based methods often employ time-consuming body-fitted meshes with standard discretization…

Optimization of atomic structures presents a challenging problem, due to their highly rough and non-convex energy landscape, with wide applications in the fields of drug design, materials discovery, and mechanics. Here, we present a graph…

In the development of first-principles high-throughput searches for materials with desirable functional properties, there is a clear need for an efficient method to determine the ground state and low-energy alternative structures of…

We present a tight binding description of electronic properties of the interface between LaAlO$_3$ (LAO) and SrTiO$_3$ (STO). The description assumes LAO and STO perovskites as sets of atomic layers in the $x$-$y$ plane, which are weakly…

We propose a simple analytical model to explain possible appearance of the metallic conductivity in the two-dimensional (2D) LaAlO$_3$/SrTiO$_3$ interface. Our model considers the interface within a macroscopic approach which is usual to…

Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in…

Understanding and predicting interface diffusion phenomena in materials is crucial for various industrial applications, including semiconductor manufacturing, battery technology, and catalysis. In this study, we propose a novel approach…

A large variety of transport properties have been observed at the interface between the insulating oxides SrTiO3 and LaAlO3 such as insulation, 2D interface metallicity, 3D bulk metallicity, Kondo scattering, magnetism and…

We show that it is possible to prepare and identify ultra--thin sheets of graphene on crystalline substrates such as SrTiO$_3$, TiO$_2$, Al$_2$O$_3$ and CaF$_2$ by standard techniques (mechanical exfoliation, optical and atomic force…