相关论文: Prediction of crystallized phases of amorphous Ta$…

We present a study on the crystallization process of undoped and Ta doped TiO2 amorphous thin films. In particular, the effect of ultra-fast annealing treatments in environments characterized by different oxygen concentrations is…

Amorphous oxide thin films play a fundamental role in state-of-the art interferometry experiments, such as gravitational wave detectors where these films compose the high reflectance mirrors of end and input masses. The sensitivity of these…

We use density functional theory (DFT) calculations to investigate structural models consisting of anatase TiO2(101) slabs covered by reduced overlayers formed by (101) crystallographic shear planes (CSPs). Ab initio thermodynamics supports…

The mechanical loss angle of amorphous TiO$_2$-doped GeO$_2$ can be lower than 10$^{-4}$, making it a candidate for Laser Interferometer Gravitational-wave Observatory (LIGO) mirror coatings. Amorphous oxides have complex atomic structures…

Amorphous films of tantalum oxide (Ta2O5) are widely applied to build highly reflective mirrors used in interferometric gravitational wave detectors, such as the Laser Interferometer Gravitational Wave Observatory (LIGO). Despite a large…

Predictions of observable properties by density-functional theory calculations (DFT) are used increasingly often in experimental condensed-matter physics and materials engineering as data. These predictions are used to analyze recent…

Prediction of the stable crystal structure for multinary (ternary or higher) compounds with unexplored compositions demands fast and accurate evaluation of free energies in exploring the vast configurational space. The machine-learning…

Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remains elusive, as condensed matter studies struggle to capture…

We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…

A top-level designed forecasting system for predicting computational times of density-functional theory (DFT)/time-dependent density-functional theory (TDDFT) calculations is presented. The computational time is assumed as the intrinsic…

The incorporation of o-MAX phases, characterized by out-of-plane atomic arrangements, provides valuable extensions to the MAX phase family, driven by their superior thermomechanical properties, which are suitable for high-temperature…

Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…

Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.…

We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…

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…

Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…

We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…

Machine learning models are increasingly applied in materials science, yet their predictive power is often constrained by data scarcity. Here, we show that accurate predictions can be achieved, even with a limited number of training…