Related papers: Electronic band structure screening for Dirac poin…
We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a…
With the growing availability of machine-learned interatomic potential (MLIP) models for materials simulations, there is an increasing demand for robust, automated, and chemically insightful benchmarking methodologies. In response, we here…
Machine learning potentials (MLPs) have significantly advanced global crystal structure prediction by enabling efficient and accurate property evaluations. In this study, global structure searches are performed for 11 bismuth-based binary…
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
Low-loss electron energy loss spectroscopy (EELS) has emerged as a technique of choice for exploring the localization of plasmonic phenomena at the nanometer level, necessitating analysis of physical behaviors from 3D spectral data sets.…
Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space…
Electronic correlations are crucial to the low energy physics of metallic systems with localized $d$ and $f$ states; however, their effect on band insulators and semiconductors is typically negligible. Here, we measure the electronic…
Understanding the relationship between atomic structure (order) and chemical composition (chemistry) is critical for advancing materials science, yet traditional spectroscopic techniques can be slow and damaging to sensitive samples.…
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it…
Geometry, whether on the atomic or nanoscale, is a key factor for the electronic band structure of materials. Some specific geometries give rise to novel and potentially useful electronic bands. For example, a honeycomb lattice leads to…
Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…
This study presents the effect of local electronic correlations on the Heusler compounds Co$_2$Mn$_{1-x}$Fe$_x$Si as a function of the concentration $x$. The analysis has been performed by means of first-principles band-structure…
We have analyzed the electronic structure of half-metallic magnets based on first principles electronic structure calculations of a series of semi-Heusler alloys. The characteristic feature of the electronic structure of semi-Heusler…
Halide perovskites consist a class of materials under intense investigation due to their potential technological applications like solar cells, optoelectronic devices and catalysis. Recently we have studied using electronic band structure…
Following demands for materials with peculiar transport properties, e.g. in magnetoelectronics or thermoelectrics, there is a need for materials modeling at the quantum-mechanical level. We combine density-functional with various…
X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (XMCD) were used to probe the oxidation state and element specific magnetic moments of Mn in Heusler compounds with different crystallographic structure. The results…
Quaternary Heusler alloys Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure and spectroscopic properties were calculated using the full relativistic…