Related papers: Screening the organic materials database for super…
Metallic hydrogen is the most common condensed material in the universe, comprising the centre of gas giant planets. However, experimental studies are extremely challenging, and most of our understanding of this material has been led by…
Metal-organic frameworks (MOFs) possessing many unique features have been utilized in several fields in recent years. However, their application in field emission (FE) vacuum electronic device is hindered by their poor electrical…
Binary and ternary materials with average atomic number (Z) of 10 have average valence electrons of 2.67. The material specific characterization dataset (MSCD) scheme, superconductivity symmetry search rules and the Tc estimation formula,…
We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic…
We identify a new family of boron-rich compounds consisting of interconnected B$_{12}$ icosahedra, and electropositive guest atoms ($X$) in interstitial sites. These structures were found through first-principles crystal structure…
Since the announcement in 2011 of the Materials Genome Initiative by the Obama administration, much attention has been given to the subject of materials design to accelerate the discovery of new materials that could have technological…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
CaBi$_2$ is a recently discovered type-I superconductor with $T_c=2$~K and a layered crystal structure. In this work electronic structure, lattice dynamics and electron-phonon interaction are studied, with a special attention paid to the…
Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…
We present an ensemble machine-learning approach for composition-based, structure-agnostic screening of candidate superconductors among ternary hydrides under high pressure. Hydrogen-rich hydrides are known to exhibit high superconducting…
Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Novel pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh…
Electron-phonon coupling is at the origin of conventional superconductivity, enabling the pairing of electrons into Cooper pairs. The electron-phonon matrix elements depend on the electronic eigenstates and, in the standard linear…
Identifying optimal synthesis conditions for metal-organic frameworks (MOFs) is a major challenge that can serve as a bottleneck for new materials discovery and development. Trial-and-error approach that relies on a chemist's intuition and…
The new family of unconventional iron-based superconductors discovered in 2006 immediately relieved their copper-based high-temperature predecessors as the most actively studied superconducting compounds in the world. The experimental and…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
The discovery of high critical temperature T_{c} superconductivity in highly compressed H_{3}S has opened up the question of searching for strong electron-phonon coupling in the hydrides outside the transition metal series. The specific…
We present first-principles calculations on systems consisting of a few layers of graphene and lithium. In particular, we investigate the evolution of the electron-phonon coupling strength with increasing number of layers. We find that, for…
Human breath contains over 3000 volatile organic compounds, abnormal concentrations of which can indicate the presence of certain diseases. Recently, metal-organic framework (MOF)-metal oxide composite materials have been explored for…
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…