Insights into electronic and optical properties of AGdS2 (A = Li, Na, K, Rb and Cs) ternary gadolinium sulfides
TL;DR: In this article, the structural, electronic and optical properties of AGdS2 (A = Li, Na, K, Rb and Cs) sulfides using First-principles calculations were systematically discussed.
About: This article is published in Optical Materials.The article was published on 2021-04-01. It has received 18 citations till now. The article focuses on the topics: Ternary operation & Population.
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TL;DR: In this paper , the effects of vacancy defects on the structural stability, mechanical properties, electronic and thermodynamic properties of hexagonal Cr 5 BSi 3 silicide were discussed and the first-principles method was used to design four vacancy defects.
Abstract: In recent years, transition metal silicides have become the potential high temperature materials. The ternary silicide has attracted the attention of scientists and researchers. But their inherent brittle behaviors hinder their wide applications. In this work, we use the first-principles method to design four vacancy defects and discuss the effects of vacancy defects on the structural stability, mechanical properties, electronic and thermodynamic properties of hexagonal Cr 5 BSi 3 silicide. The data of lattice vibration and thermodynamic parameters indicate that the Cr 5 BSi 3 with different atomic vacancies can possess the structural stabilities. The different atomic vacancies change the mechanical properties and induce the Cr 5 BSi 3 to implement the brittle-to-ductile transition. The shear deformation resistance and volume deformation resistance of Cr 5 BSi 3 are weakened by different vacancy defects. But the brittleness behavior is remarkably improved. The structural stability and brittle-to-ductile transition of Cr 5 BSi 3 with different vacancies are explored by the electronic structures. Moreover, the thermal parameters indicate that the Cr 5 BSi 3 with vacancies exhibit different thermodynamic properties with temperature rising.
22 citations
TL;DR: In this paper, the phase stability, mechanical, anisotropy and thermodynamic properties of transition-metal silicon-based high temperature materials have attracted more and more attention due to their excellent physical and chemical properties.
15 citations
TL;DR: In this article, the structural influence on their lattice vibration, mechanical, electronic and thermal properties were investigated, and five possible structures (Cmcm-type, FdddZ-type and I4/mmm-type) were designed by means of first-principles calculations.
13 citations
TL;DR: In this paper, the effects of the vacancies on the structural stability, elastic constants and thermodynamic properties of Hf5BSi3 are clarified by first-principles calculations.
13 citations
TL;DR: In this paper , the structural, electronic, phononic, and optical properties of Zr-Al-N ternary nitrides using first-principles calculations are discussed.
Abstract: In this paper, the research focuses on the systematic discussion of the structural, electronic, phononic, and optical properties of Zr-Al-N ternary nitrides using first-principles calculations. On the basis of the enthalpy of formation as well as phonon dispersion, Zr-Al-N ternary nitrides are thermodynamically and kinetically stable, among which ZrAlN2 enjoying the best phase stability. The electronic features of these nitrides have been examined, such as their band structure, density of states, differences between electron densities, and bond population, and the results indicate that they are metallic in nature. The polycrystalline and directional static dielectric constant ε1(0) of Zr-Al-N ternary nitrides, as well as the static refractive index n(0)indicate that there are anisotropies in their optical properties. Zr2AlN has the lowest optical anisotropy in the three principal crystallographic directions of x, y and z, while Zr3AlN boasts the highest optical anisotropy in x-axis and z-axis.
9 citations
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TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Abstract: From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the ground state, they lead to self-consistent equations analogous to the Hartree and Hartree-Fock equations, respectively. In these equations the exchange and correlation portions of the chemical potential of a uniform electron gas appear as additional effective potentials. (The exchange portion of our effective potential differs from that due to Slater by a factor of $\frac{2}{3}$.) Electronic systems at finite temperatures and in magnetic fields are also treated by similar methods. An appendix deals with a further correction for systems with short-wavelength density oscillations.
47,477 citations
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.
Abstract: First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a brief review of the theory, examining the strengths and weaknesses of its implementation, and illustrating some of the ways simulators approach problems through a small case study. I also discuss why and how modern software design methods have been used in writing a completely new modular version of the CASTEP code.
9,350 citations
TL;DR: The Materials Project (www.materialsproject.org) is a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials as discussed by the authors.
Abstract: Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org), a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials. This open dataset can be accessed through multiple channels for both interactive exploration and data mining. The Materials Project also seeks to create open-source platforms for developing robust, sophisticated materials analyses. Future efforts will enable users to perform ‘‘rapid-prototyping’’ of new materials in silico, and provide researchers with new avenues for cost-effective, data-driven materials design. © 2013 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
6,566 citations
TL;DR: In this article, three major ways to utilize nanostructures for the design of solar energy conversion devices are discussed: (i) mimicking photosynthesis with donor−acceptor molecular assemblies or clusters, (ii) semiconductor assisted photocatalysis to produce fuels such as hydrogen, and (iii) nanostructure semiconductor based solar cells.
Abstract: The increasing energy demand in the near future will force us to seek environmentally clean alternative energy resources. The emergence of nanomaterials as the new building blocks to construct light energy harvesting assemblies has opened up new ways to utilize renewable energy sources. This article discusses three major ways to utilize nanostructures for the design of solar energy conversion devices: (i) Mimicking photosynthesis with donor−acceptor molecular assemblies or clusters, (ii) semiconductor assisted photocatalysis to produce fuels such as hydrogen, and (iii) nanostructure semiconductor based solar cells. This account further highlights some of the recent developments in these areas and points out the factors that limit the efficiency optimization. Strategies to employ ordered assemblies of semiconductor and metal nanoparticles, inorganic-organic hybrid assemblies, and carbon nanostructures in the energy conversion schemes are also discussed. Directing the future research efforts toward utiliza...
2,119 citations
TL;DR: It is found that a change in the number of 3d electrons in Fe is only screened to about 50% inside the Fe atom where the change was made, although perfect screening was expected for a metallic system like Fe.
Abstract: The effective Coulomb interaction between the localized electrons is calculated for Fe and Ce. It is found that a change in the number of 3d electrons in Fe is only screened to about 50% inside the Fe atom where the change was made, although perfect (100%) screening was expected for a metallic system like Fe. In Ce, on the other hand, the screening is very efficient. The difference is discussed. For Ce the calculated Coulomb interaction (6 eV) is in satisfactory agreement with experiment, while the result (6 eV) for Fe is surprising large.
739 citations