Related papers: Sr-induced dipole scatter in BST: Insights from MD…
The molecular dipole moment ($\boldsymbol{\mu}$) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction and long-range electrostatic interactions. Furthermore,…
We report a systematic study of Sm valence in the prototypical intermediate valence compound SmB$_6$. Sm mean valence, $v_{\rm Sm}$, was measured by X-ray absorption spectroscopy as functions of pressure ($1<P<13$ GPa) and temperature…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
Dielectric elastomers have significant potential for new technologies ranging from soft robots to biomedical devices, driven by their ability to display complex shape changes in response to electrical stimulus. However, an important…
Ferroelectric domain walls have emerged as one of the most fascinating objects in condensed matter physics due to the broad variability of functional behaviors they exhibit. However, the vast majority of domain walls studies have been…
In hypersonic rarefied flows, insufficient intermolecular collisions cause significant deviations between translational and rotational temperatures, leading to strong thermal nonequilibrium. For diatomic gases such as nitrogen and oxygen,…
We demonstrate the integration of a thin BaTiO$_3$ (BTO) membrane with monolayer MoSe$_2$ in a dual gate device that enables in-situ manipulation of the BTO ferroelectric polarization with a voltage pulse. While two-dimensional (2D)…
We present a theoretical study of spin-dependent transport through molecular wires bridging ferromagnetic metal nanocontacts. We extend to magnetic systems a recently proposed model that provides a em quantitative explanation of the…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…
This study examines the application of transition metal-doped SrTiO3 in photovoltaic technologies, such as photocatalysis. The core objective is to evaluate how different dopants influence the structural and electronic characteristics of…
Dislocations are the carriers of plasticity in crystalline materials. Their collective interaction behavior is dependent on the strain rate and sample size. In small specimens, details of the nucleation process are of particular importance.…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
Ferroelectricity in atomically thin bilayer structures has been recently predicted1 and measured[2-4] in two-dimensional (2D) materials with hexagonal non-centrosymmetric unit-cells. Interestingly, the crystal symmetry translates lateral…
Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Two-dimensional (2D) transition-metal oxide perovskites greatly expand the field of available 2D multifunctional material systems. Here, based on density functional theory calculations, we predicted the presence of ferromagnetism orders…
Recent studies highlight the scientific importance and broad application prospects of two-dimensional (2D) sliding ferroelectrics, which prevalently exhibit vertical polarization with suitable stackings. It is crucial to understand the…
Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In this work we present a transferable classical force field to…
Density functional theory (DFT) based calculations have been conducted to draw a broad picture of pressure induced band structure evolution in various phases of organic and inorganic halide perovskite materials. Under a wide range of…