相关论文: First-principles study on luminescence properties …

Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…

Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…

We report the systematic study of structural, magnetic and electrical transport properties of $Y_{2-x}Bi_xIr_2O_7$ (x = 0.0, 0.1, 0.2, 0.3) pyrochlore iridates. The chemical doping enhances electrical conductivity and antiferromagnetic…

Density Functional Theory calculations have been performed to obtain lattice parameters, elastic constants, and electronic properties of ideal pyrochlores with the composition A$_2$B$_2$O$_7$ (where A=La,Y and B=Ti,Sn,Hf, Zr). Some thermal…

We report the synthesis and structural study of mixed oxides in the Ln2ScNbO7 series. New phases with Ln = Pr, Eu, Gd and Dy are obtained. All crystallize in the cubic pyrochlore structure type, space group F-d3m, with no Sc-Nb ordering on…

Tungstate-based oxides have attracted significant attention owing to their excellent structural stability, chemical robustness, and versatile optical properties, making them suitable for next-generation optoelectronic and phosphor…

The luminescence of fifteen representative Eu$^{2+}$-doped phosphors used for white-LED and scintillation applications is studied through a Constrained Density Functional Theory. Transition energies and Stokes shift are deduced from…

Recent theoretical and experimental evaluations demonstrated that KLi6TaO6 is a good Li-ion conductor. In this study, the energetics and detailed mechanism of Li-ion migration, relevant to the point defects of KLi6TaO6, were analyzed by…

We investigated the Li+ ion incorporation in Ba2GdNbO6:Eu3+ perovskite by atomistic simulations based on energy minimization. We predicted the most probable sites occupied by Eu3+ and Li+ ions and the related charge-compensation mechanisms…

Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…

We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…

We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…

X-ray absorption spectroscopy (XAS) as well as x-ray magnetic circular dichroism (XMCD) and magnetization of hybrid pyrochlore Eu2-xFexTi2O7 were investigated, where the rare earth Eu (4f) was replaced with transition metal Fe (3d) to…

Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…

Solid solutions of perovskite oxides (KNbO3)1-x+(La2NiMnO6)x (x=0, 0.1, 0.2 and 0.3) with a variation of band gap (1.33-3.6 eV) have been introduced as a promising photovoltaic absorber. The structural characterization of the prepared…

Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…

The present work aims to study the effect of ion irradiation on structural and electrical properties and their correlation with the defects in Zn1-xMnxO type system. Zn1-xMnxO (x = 0.02, 0.04) samples have been synthesized by solid-state…

A series of lanthanide, Ln, ion doped lead titanate ceramics, at 2 and 8 at.%, have been prepared with starting compositions Pb1-3x/2LnxTiO3, Ln = La, Nd, Sm, Eu, Gd, Dy, using a standard ceramic method. Structural, and differential…

First principles calculations through density functional theory (DFT)+$U$ method were performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO and of cubic, hexagonal, and monoclinic WO$_3$. The…

Currently,lanthanide ions doped luminescence materials applying as optical thermometers have arose much concern. Basing on the different responses of two emissions to temperature, the fluorescence intensity ratio (FIR) technique can be…