Browse
Submit Data
Databases
API
Help

Dataset Information

32 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory.

ABSTRACT: Dielectric materials that can realize downsizing and higher performance in electric devices are in demand. Perovskite-type materials of the form ABO₃ are potential candidates. However, because of the numerous conceivable compositions of perovskite-type oxides, finding the best composition is technically difficult. To obtain a reasonable guideline for material design, we aim to clarify the relationship between the dielectric constants and other physical and chemical properties of perovskite-type oxides using first-principles density functional theory (DFT) and partial least-squares regression analysis. The more important factors affecting the dielectric constants are predicted based on variable importance in projection (VIP) scores. The dielectric constant strongly correlates with the ionicity of the B cations and the density of states of the conduction bands of the B cations.

SUBMITTER: Noda Y

PROVIDER: S-EPMC7054915 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Feasibility of Predicting Static Dielectric Constants of Polymer Materials: A Density Functional Theory Method.

Project description:The rapid development of electronic devices with high integration levels, a light weight, and a multifunctional performance has fostered the design of novel polymer materials with low dielectric constants, which is crucial for the electronic packaging and encapsulation of these electronic components. Theoretical studies are more efficient and cost-effective for screening potential polymer materials with low dielectric constants than experimental investigations. In this study, we used a molecular density functional theory (DFT) approach combined with the B3LYP functional at the 6-31+G(d, p) basis set to validate the feasibility of predicting static dielectric constants of the polymer materials. First, we assessed the influence of the basis sets on the polarizability. Furthermore, the changes of polarizability, polarizability per monomer unit, and differences in polarizability between the consecutive polymer chains as a function of the number of monomers were summarized and discussed. We outlined a similar behavior for the volume of the polymers as well. Finally, we simulated dielectric constants of three typical polymer materials, polyethylene (PE), polytetrafluoroethylene (PTFE), and polystyrene (PS), by combining with the Clausius-Mossotti equation. The simulated results showed excellent agreement with experimental data from the literature, suggesting that this theoretical DFT method has great potential for the molecular design and development of novel polymer materials with low dielectric constants.

| S-EPMC7830834 | biostudies-literature

Smart thermally responsive perovskite materials: Thermo-chromic application and density function theory calculation.

Project description:With the continuous improvement of human's requirements for temperature control suitable for living, the energy consumption of electrical appliances such as air conditioners has become a major challenge in traditional architectural design. Generally, most of the solar energy passes through the glass to enter and exit the building, but the traditional glass can hardly control the light and heat energy, causing the indoor temperature to change dramatically with the environment. Therefore, it is more urgent to develop green and efficient smart windows. Perovskite is a temperature-adaptive material, which has the ability of phase transition and can adjust its band gap for thermochromic applications. In this work, we study the perovskite-based thermochromic smart window. As a new application of perovskite, a number of experiments have been carried out. However, there is still a lack of theoretical analysis on phase transition mechanisms and crystal structure prediction. Density functional theory (DFT) calculation is the most useful tool in optoelectronics, especially for perovskite crystal. Here, we extracted typical cases from published literature for analysis and comparison and summarized the crystal structure, electronic structure stability, interface engineering, and thermal characteristics employing DFT calculation We believe this work will pave the way for DFT application for the study of thermochromic perovskite.

| S-EPMC9871234 | biostudies-literature

Electronic parameters in cobalt-based perovskite-type oxides as descriptors for chemocatalytic reactions.

Project description:Perovskite-type transition metal (TM) oxides are effective catalysts in oxidation and decomposition reactions. Yet, the effect of compositional variation on catalytic efficacy is not well understood. The present analysis of electronic characteristics of B-site substituted LaCoO3 derivatives via in situ X-ray absorption spectroscopy (XAS) establishes correlations of electronic parameters with reaction rates: TM t2g and eg orbital occupancy yield volcano-type or non-linear correlations with NO oxidation, CO oxidation and N2O decomposition rates. Covalent O 2p-TM 3d interaction, in ultra-high vacuum, is a linear descriptor for reaction rates in NO oxidation and CO oxidation, and for N2O decomposition rates in O2 presence. Covalency crucially determines the ability of the catalytically active sites to interact with surface species during the kinetically relevant step of the reaction. The nature of the kinetically relevant step and of surface species involved lead to the vast effect of XAS measurement conditions on the validity of correlations.

| S-EPMC6994687 | biostudies-literature

Variations in Proteins Dielectric Constants.

Project description:Using a new semi-empirical method for calculating molecular polarizabilities and the Clausius-Mossotti relation, we calculated the static dielectric constants of dry proteins for all structures in the protein data bank (PDB). The mean dielectric constant of more than 150,000 proteins is ϵr=3.23 with a standard deviation of 0.04, which agrees well with previous measurement for dry proteins. The small standard deviation results from the strong correlation between the molecular polarizability and the volume of the proteins. We note that non-amino acid cofactors such as Chlorophyll may alter the dielectric environment significantly. Furthermore, our model shows anisotropies of the dielectric constant within the same molecule according to the constituents amino acids and cofactors. Finally, by changing the amino acid protonation states, we show that a change of pH does not have a significant effect on the dielectric constants of proteins.

| S-EPMC7280738 | biostudies-literature

Cation-swapped homogeneous nanoparticles in perovskite oxides for high power density.

Project description:Exsolution has been intensively studied in the fields of energy conversion and storage as a method for the preparation of catalytically active and durable metal nanoparticles. Under typical conditions, however, only a limited number of nanoparticles can be exsolved from the host oxides. Herein, we report the preparation of catalytic nanoparticles by selective exsolution through topotactic ion exchange, where deposited Fe guest cations can be exchanged with Co host cations in PrBaMn1.7Co0.3O5+δ. Interestingly, this phenomenon spontaneously yields the host PrBaMn1.7Fe0.3O5+δ, liberating all the Co cations from the host owing to the favorable incorporation energy of Fe into the lattice of the parent host (ΔEincorporation = -0.41 eV) and the cation exchange energy (ΔEexchange = -0.34 eV). Remarkably, the increase in the number of exsolved nanoparticles leads to their improved catalytic activity as a solid oxide fuel cell electrode and in the dry reforming of methane.

| S-EPMC6370853 | biostudies-literature

Simple liquid models with corrected dielectric constants.

Project description:Molecular simulations often use explicit-solvent models. Sometimes explicit-solvent models can give inaccurate values for basic liquid properties, such as the density, heat capacity, and permittivity, as well as inaccurate values for molecular transfer free energies. Such errors have motivated the development of more complex solvents, such as polarizable models. We describe an alternative here. We give new fixed-charge models of solvents for molecular simulations--water, carbon tetrachloride, chloroform, and dichloromethane. Normally, such solvent models are parametrized to agree with experimental values of the neat liquid density and enthalpy of vaporization. Here, in addition to those properties, our parameters are chosen to give the correct dielectric constant. We find that these new parametrizations also happen to give better values for other properties, such as the self-diffusion coefficient. We believe that parametrizing fixed-charge solvent models to fit experimental dielectric constants may provide better and more efficient ways to treat solvents in computer simulations.

| S-EPMC3729351 | biostudies-literature

Soft Nondamaging Contacts Formed from Eutectic Ga-In for the Accurate Determination of Dielectric Constants of Organic Materials.

Project description:A method for accurately measuring the relative dielectric constant (εr) of thin films of soft, organic materials is described. The effects of the bombardment of these materials with hot Al atoms, the most commonly used top electrode, are mitigated by using electrodes fabricated from eutectic gallium-indium (EGaIn). The geometry of the electrode is defined by injection into microchannels to form stable structures that are nondamaging and that conform to the topology of the organic thin film. The εr of a series of references and new organic materials, polymers, and fullerene derivatives was derived from impedance spectroscopy measurements for both Al and EGaIn electrodes showing the specific limitations of Al with soft, organic materials and overcoming them with EGaIn to determine their dielectric properties and provide realistic values of εr.

| S-EPMC6122948 | biostudies-literature

High-throughput density-functional perturbation theory phonons for inorganic materials.

Project description:The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data.

| S-EPMC5928854 | biostudies-literature

Dielectric response of confined water films from a classical density functional theory perspective.

Project description:We re-examine the problem of the dielectric response of highly polar liquids such as water in confinement between two walls using simple two-variable density functional theory involving number and polarisation densities. In the longitudinal polarisation case where a perturbing field is applied perpendicularly to the walls, we show that the notion of the local dielectric constant, although ill-defined at a microscopic level, makes sense when coarse-graining over the typical size of a particle is introduced. The approach makes it possible to study the effective dielectric response of thin liquid films of various thicknesses in connection with the recent experiments of Fumagalli et al., [Science, 2018, 360, 1339-1342], and to discuss the notion of the interfacial dielectric constant. We argue that the observed properties as a function of slab dimensions, in particular the very low dielectric constants of the order of 2-3 measured for thin slabs of ∼1 nm thickness do not highlight any special properties of water but can be recovered for a generic polar solvent having similar particle size and the same high dielectric constant. Regarding the transverse polarisation case where the perturbing field is parallel to the walls, the associated effective dielectric constant as a function of slab dimensions reaches bulk-like values at much shorter widths than in the longitudinal case. In both cases, we find an oscillatory behaviour for slab thicknesses in the one nanometer range due to packing effects.

| S-EPMC10583706 | biostudies-literature

Evaluation of Slight Changes in Aromaticity through Electronic and Density Functional Reactivity Theory-Based Descriptors.

Project description:Aromaticity is a useful tool to rationalize the structure, stability, and reactivity in several compounds. Although aromaticity is not directly an observable, it is well accepted that electronic delocalization around the molecular ring is a key stabilizing feature of aromatic compounds. This contribution presents a systematic evaluation of the capability of delocalization and reactivity criteria to describe aromaticity in a set of fluorinated benzenes. The aromaticity indices are compared with quantities obtained from the magnetic criteria of aromaticity, i.e., the strength of the ring current induced by an external magnetic field and the popular NICS zz (1) index. In this evaluation, the indices based on delocalization criteria used are aromatic fluctuation index (FLU), para-delocalization index (PDI), PDIπ, and the multicenter delocalization index (MCI). In addition, indices based on the bifurcation values of scalar functions are derived from electron density such as electron localization function (the π contribution, ELFπ) and the π contribution of the localized orbital locator (LOLπ). Furthermore, reactivity indices based on chemical reactivity and the information-theoretic (reactivity) approach are para-linear response (PLR), Shannon entropy, Fisher information, and Ghosh-Berkowitz-Parr (GBP) entropy. The results obtained show that the delocalization-based indicators present a high sensitivity to slight changes in aromaticity and that the reactivity criterion can be considered as a complementary tool for the study of this phenomenon, even when these changes are minimal. These results encourage the use of multiple indicators for a complete understanding of aromaticity in various chemical compounds.

| S-EPMC9245093 | 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