Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

A representation-independent electronic charge density database for crystalline materials.

ABSTRACT: 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 contains information about all the electrons in the system. With the increasing prevalence of machine-learning tools in materials sciences, a data-rich object like the charge density can be utilized in a wide range of applications. The database presented here provides a modern and user-friendly interface for a large and continuously updated collection of charge densities as part of the Materials Project. In addition to the charge density data, we provide the theory and code for changing the representation of the charge density which should enable more advanced machine-learning studies for the broader community.

SUBMITTER: Shen JX

PROVIDER: S-EPMC9616845 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

A representation-independent electronic charge density database for crystalline materials.

Shen Jimmy-Xuan JX Munro Jason M JM Horton Matthew K MK Huck Patrick P Dwaraknath Shyam S Persson Kristin A KA

Scientific data 20221028 1

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 contains information about all the electrons in the system. With the increasing prevalence of machine-learning tools in materials sciences, a data-rich object like the charge density can be utilized in a wide range of applications. The database presented here ...[more]

PMID: 36307448

Similar Datasets

Formula Graph Self-Attention Network for Representation-Domain Independent Materials Discovery.

Project description:The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the representation and the other that only uses stoichiometric information with the hope of discovering new materials. Graph neural networks (GNNs) in particular have excelled in predicting material properties within chemical accuracy. However, current GNNs are limited to only one of the above two avenues owing to the little overlap between respective material representations. Here, a new concept of formula graph which unifies stoichiometry-only and structure-based material descriptors is introduced. A self-attention integrated GNN that assimilates a formula graph is further developed and it is found that the proposed architecture produces material embeddings transferable between the two domains. The proposed model can outperform some previously reported structure-agnostic models and their structure-based counterparts while exhibiting better sample efficiency and faster convergence. Finally, the model is applied in a challenging exemplar to predict the complex dielectric function of materials and nominate new substances that potentially exhibit epsilon-near-zero phenomena.

| S-EPMC9218748 | biostudies-literature

An ab initio electronic transport database for inorganic materials.

Project description:Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material's band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present the workflow to generate the data, the data validation procedure, and the database structure. Our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.

| S-EPMC5496472 | biostudies-literature

Fast electronic resistance switching involving hidden charge density wave states.

Project description:The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T-TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states.

| S-EPMC4873615 | biostudies-literature

Standardized measurement of dielectric materials' intrinsic triboelectric charge density through the suppression of air breakdown.

Project description:Triboelectric charge density and energy density are two crucial factors to assess the output capability of dielectric materials in a triboelectric nanogenerator (TENG). However, they are commonly limited by the breakdown effect, structural parameters, and environmental factors, failing to reflect the intrinsic triboelectric behavior of these materials. Moreover, a standardized strategy for quantifying their maximum values is needed. Here, by circumventing these limitations, we propose a standardized strategy employing a contact-separation TENG for assessing a dielectric material's maximum triboelectric charge and energy densities based on both theoretical analyses and experimental results. We find that a material's vacuum triboelectric charge density can be far higher than previously reported values, reaching a record-high of 1250 µC m-2 between polyvinyl chloride and copper. More importantly, the obtained values for a dielectric material through this method represent its intrinsic properties and correlates with its work function. This study provides a fundamental methodology for quantifying the triboelectric capability of dielectric materials and further highlights TENG's promising applications for energy harvesting.

| S-EPMC9556570 | biostudies-literature

Urothermal synthesis of crystalline porous materials.

Project description: Not available

| S-EPMC4410851 | biostudies-literature

Computational materials design of crystalline solids.

Project description:The modelling of materials properties and processes from first principles is becoming sufficiently accurate as to facilitate the design and testing of new systems in silico. Computational materials science is both valuable and increasingly necessary for developing novel functional materials and composites that meet the requirements of next-generation technology. A range of simulation techniques are being developed and applied to problems related to materials for energy generation, storage and conversion including solar cells, nuclear reactors, batteries, fuel cells, and catalytic systems. Such techniques may combine crystal-structure prediction (global optimisation), data mining (materials informatics) and high-throughput screening with elements of machine learning. We explore the development process associated with computational materials design, from setting the requirements and descriptors to the development and testing of new materials. As a case study, we critically review progress in the fields of thermoelectrics and photovoltaics, including the simulation of lattice thermal conductivity and the search for Pb-free hybrid halide perovskites. Finally, a number of universal chemical-design principles are advanced.

| S-EPMC5103860 | biostudies-literature

Complex charge density waves in simple electronic systems of two-dimensional III<sub>2</sub>-VI<sub>3</sub> materials.

Project description:Charge density wave (CDW) is the phenomenon of a material that undergoes a spontaneous lattice distortion and modulation of the electron density. Typically, the formation of CDW is attributed to Fermi surface nesting or electron-phonon coupling, where the CDW vector (QCDW) corresponds to localized extreme points of electronic susceptibility or imaginary phonon frequencies. Here, we propose a new family of multiple CDW orders, including chiral Star-of-David configuration in nine 2D III2-VI3 van der Waals materials, backed by first-principles calculations. The distinct feature of this system is the presence of large and flat imaginary frequencies in the optical phonon branch across the Brillouin zone, which facilitates the formation of the diverse CDW phases. The electronic structures of 2D III2-VI3 materials are relatively simple, with only III-s,p and VI-p orbitals contributing to the formation of the CDW order. Despite that, the CDW transitions involve both metal-to-insulator and insulator-to-insulator transitions, accompanied by a significant increase in the bandgap caused by an enhanced electronic localization. Our study not only reveals a new dimension in the family of 2D CDWs, but is also expected to offer deeper insights into the origins of the CDWs.

| S-EPMC11574180 | biostudies-literature

Imparting amphiphobicity on single-crystalline porous materials.

Project description:The sophisticated control of surface wettability for target-specific applications has attracted widespread interest for use in a plethora of applications. Despite the recent advances in modification of non-porous materials, surface wettability control of porous materials, particularly single crystalline, remains undeveloped. Here we contribute a general method to impart amphiphobicity on single-crystalline porous materials as demonstrated by chemically coating the exterior of metal-organic framework (MOF) crystals with an amphiphobic surface. As amphiphobic porous materials, the resultant MOF crystals exhibit both superhydrophobicity and oleophobicity in addition to retaining high crystallinity and intact porosity. The chemical shielding effect resulting from the amphiphobicity of the MOFs is illustrated by their performances in water/organic vapour adsorption, as well as long-term ultrastability under highly humidified CO2 environments and exceptional chemical stability in acid/base aqueous solutions. Our work thereby pioneers a perspective to protect crystalline porous materials under various chemical environments for numerous applications.

| S-EPMC5095586 | biostudies-literature

Charge-Transfer Knowledge Graph among Amino Acids Derived from High-Throughput Electronic Structure Calculations for Protein Database.

Project description:The charge-transfer coupling is an important component in tight-binding methods. Because of the highly complex chemical structure of biomolecules, the anisotropic feature of charge-transfer couplings in realistic proteins cannot be ignored. In this work, we have performed the first large-scale quantitative assessment of charge-transfer preference by calculating the charge-transfer couplings in all 20 × 20 possible amino acid side-chain combinations, which are extracted from available high-quality structures of thousands of protein complexes. The charge-transfer database quantitatively shows distinct features of charge-transfer couplings among millions of amino acid side-chain combinations. The overall distribution of charge-transfer couplings reveals that only one average or representative structure cannot be regarded as the typical charge-transfer preference in realistic proteins. This work provides us an alternative route to comprehensively understand the charge-transfer couplings for the overall distribution of realistic proteins in the foreseen big data scenario.

| S-EPMC6641752 | biostudies-literature

Triptycene-Based Luminescent Materials in Homoconjugated Charge-Transfer Systems: Synthesis, Electronic Structures, AIE Activity, and Highly Tunable Emissions.

Project description:We have developed a new family of luminescent materials featuring through-space charge transfer from electron donors to acceptors that are electronically separated by triptycene. Most of these molecules are highly fluorescent, and modulation of their emissions was achieved by tuning the electron-accepting strength in a range from the weak triptycene acceptor over triarylborane (BMes) to strongly accepting naphthalimide (Npa) moieties. Pz-Pz shows an aggregation-induced emission in aggregates and in the solid state coupled with a highly red-shifted broad emission (ca. 160 nm) of the excimer, indicating that phenothiazine (Pz) also plays a vital role in the emission responses as an electron donor. This work may help develop new approaches to photophysical mechanism based on the rigid, homoconjugated, and structurally unusual 3D triptycene scaffold.

| S-EPMC7658946 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data