# First-principles calculation of the electronic structure, optical, elastic and thermodynamic properties of cubic perovskite LiBeF3

Published on Feb 26, 2020

· DOI :10.1088/2053-1591/AB5EDC

Abstract

Published on Feb 26, 2020

· DOI :10.1088/2053-1591/AB5EDC

Abstract

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Abstract In this work, thermodynamic and electronic properties of CsCl-type Intermetallics TiM (M = Fe, Ru and Os) were predicted by first-principles calculation. The bulk modulus B, the specific heat capacity Cv and Cp, Gruneisen parameter γ and Debye temperature Θ were investigated under temperature of 0–1200 K and pressure of 0–20 GPa. The calculated phonon dispersion and density of states verified that these compounds are thermodynamically stable. The thermal expansion coefficient α is sensi...

Recently synthesized (Zr1-xTix)2AlC (0 ≤ x ≤ 1) solid solutions: Theoretical study of the effects of M mixing on physical properties

Abstract The effects of M atomic species mixing on the structural, elastic, electronic, and thermodynamic properties of newly synthesized MAX phase (Zr1-xTix)2AlC (0 ≤ x ≤ 1) solid solutions have been studied for the first time by means of density functional theory (DFT) based first principles calculations. The lattice constants are in good accord with the experimental results and found to decrease with Ti contents. The elastic constants, Cij, and the other polycrystalline elastic moduli have be...

ABF3 compounds have been found to make valuable low-pressure analogues for high-pressure silicate phases that are present in the Earth’s deep interior and that may also occur in the interiors of exoplanets. The phase diagrams of two of these materials, KCaF3 and NaMgF3, have been investigated in detail by static ab initio computer simulations based on density functional theory. Six ABF3 polymorphs were considered, as follows: the orthorhombic perovskite structure (GdFeO3-type; space group Pbnm);...

Structural, electronic, optical and thermodynamic investigations of NaXF3 (X = Ca and Sr): First-principles calculations

Abstract The structural, electronic and optical properties for fluoro-perovskite NaXF3 (X = Ca and Sr) compounds have calculated by WIEN2k code based on full potential linearized augmented plane wave (FP-LAPW) approach within density functional theory (DFT). To perform the total energy calculations, exchange-correlation energy/potential functional has been utilized into generalized gradient approximation (GGA) and local density approximation (LDA). Our evaluated results like equilibrium lattice ...

Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its thermodynamic properties at high temperatures. The calculated results were analyzed in terms of the lattice contribution and the electronic contribution, together with a comparison with a collection of experimental thermochemical data. At 0 K, the electronic density of states showed the typical feature of a p-type semiconductor—a small amount of unoccupied e...

Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3

The aim of this work is to investigate the electronic, mechanical, and transport properties of the fluoroperovskite compound LiBeF3 by first-principles calculations using the full-potential linear muffin-tin orbital method based on density functional theory within the local density approximation. The independent elastic constants and related mechanical properties including the bulk modulus (B), shear modulus (G), Young’s modulus (E), and Poisson’s ratio (ν) have been studied, yielding the elasti...

Newly synthesized Zr2AlC, Zr2(Al0.58Bi0.42)C, Zr2(Al0.2Sn0.8)C, and Zr2(Al0.3Sb0.7)C MAX phases: A DFT based first-principles study

Abstract The structural, elastic, and electronic properties of newly synthesized Zr2(Al0.58Bi0.42)C, Zr2(Al0.2Sn0.8)C, and Zr2(Al0.3Sb0.7)C MAX nanolaminates have been studied using first-principles density functional theory (DFT) calculations for the first time. Theoretical Vickers hardness has also been estimated for these compounds. All the calculated results have been compared with experimental data and also with that of recently discovered Zr2AlC phase, where available. Zr2(Al0.58Bi0.42)C a...

Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF3 (X = K, Rb, Cs) cubic perovskites

Abstract Three fluoroperovskites with the general formula X CaF 3 ( X = K, Rb, Cs) have been systematically studied using the first-principles methods. The structural, electronic, optical, elastic and thermodynamic properties of these three compounds were calculated at the ambient and elevated hydrostatic pressure. Variation of all these properties with pressure was analyzed; it was shown that the structural and elastic constants change linearly with increased pressure, whereas the calculated ba...

A new chapter in the long and distinguished history of perovskites is being written with the breakthrough success of metal halide perovskites (MHPs) as solution-processed photovoltaic (PV) absorbers. The current surge in MHP research has largely arisen out of their rapid progress in PV devices; however, these materials are potentially suitable for a diverse array of optoelectronic applications. Like oxide perovskites, MHPs have ABX3 stoichiometry, where A and B are cations and X is a halide anio...

First-principles calculation the electronic structure and the optical properties of Mn-decorated g-C3N4 for photocatalytic applications

The electronic structure and the optical properties of Mn-decorated graphitic carbon nitride (g-C3N4) were investigated using the density functional method. The large absorption energy of the Mn atoms on the g-C3N4 surface was found to suppress the clustering of the Mn atoms, which led to a conservation of the photocatalytic activity. The electronic structures of the Mn-decorated g-C3N4 showed that impurity energy levels emerged in the forbidden band of g-C3N4 and that the band edge of g-C3N4 sh...

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