相关论文: Machine Learning Based Prediction of Polaron-Vacan…
It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…
Thin solids often develop elastic instabilities and subsequently complex, multiscale deformation patterns. Revealing the organizing principles of this spatial complexity has ramifications for our understanding of morphogenetic processes in…
Scanning probe experiments such as scanning tunneling microscopy (STM) and atomic force microscopy (AFM) on strongly correlated electronic systems often reveal complex pattern formation on multiple length scales. By studying the universal…
In this work we provide a comprehensive review of theoretical and experimental studies of the properties of polarons formed by mobile impurities strongly interacting with quantum many-body systems. We present a unified perspective on the…
We have constructed the surface phase diagram of the BaTiO$_{3}$(001) surface by employing an evolutionary algorithm for surface structure prediction, where the ferroelectric polarization is included as a degree of freedom. Among over 1000…
Due to the lack of phase information, determining the physical parameters of multilayer thin films from measured neutron and X-ray reflectivity curves is, on a fundamental level, an underdetermined inverse problem. This so-called phase…
The plasticity of amorphous solids undergoing shear is characterized by quasi-localized rearrangements of particles. While many models of plasticity exist, the precise relationship between plastic dynamics and the structure of a particle's…
Functional properties of transition-metal oxides strongly depend on crystallographic defects. In transition-metal-oxide electrocatalysts such as SrIrO3 (SIO), crystallographic lattice deviations can affect ionic diffusion and adsorbate…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
Polarons are ubiquitous in many semiconductors and have been linked with conductivity and optical response of materials for photovoltaics and heterogeneous catalysis, yet how surface polarons influence adsorption remains unclear. Here, by…
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…
Defects play an important role in a number of fields dealing with ordered structures. They are often described in terms of their topology, mutual interaction and their statistical characteristics. We demonstrate theoretically and…
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on density functional theory. In the bare surface, dopants segregate…
The influence of the electric field and electric current on the behavior of oxygen vacancies (VOs) in TiO2 anatase was investigated with Scanning Tunneling Microscopy (STM). At the anatase (101) surface VOs are not stable; they migrate into…
A system of particles with motility variable in terms of a vision-type of perception is here investigated by a combination of Langevin dynamics simulations in two-dimensional systems and an analytical approach based on conservation law…
Structural defects control the kinetic, thermodynamic and mechanical properties of glasses. For instance, rare quantum tunneling two-level systems (TLS) govern the physics of glasses at very low temperature. Because of their extremely low…
Topological defects are ubiquitous on surfaces with orientational order fields. Here, we study equilibrium states generated by the feedback between geometry and nematic order on fluid membranes with an integer topological defect. When the…
Detecting spatial patterns is fundamental to scientific discovery, yet current methods lack statistical consensus and face computational barriers when applied to large-scale spatial omics datasets. We unify major approaches through a single…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons:…