Related papers: First-principles study on luminescence properties …
Pyrochlore oxides with chemical formula of A2B2O7 exhibit a diverse range of electronic properties as a representative family of quantum materials. These properties mostly stem from strong electron correlations at the transition metal B…
The trade-off effect of the oxygen permeability and stability of oxygen transport membranes (OTMs) still exists in working atmospheres containing CO2. Herein, we reported a new series of 60…
Li2GeO3, a ternary electrolyte compound of Li+-based battery, presents the unusual essential properties. The main features are thoroughly explored from the first-principles calculations. The concise pictures, the critical orbital…
Cubic boron arsenide (BAs) stands out as a promising material for advanced electronics, thanks to its exceptional thermal conductivity and ambipolar mobility. However, effective control of p- and n-type doping in BAs poses a significant…
Modulation-doped oxide two-dimensional electron gas (2DEG) formed at the LaMnO3 (LMO) buffered disorderd-LaAlO3/SrTiO3 (d-LAO/LMO/STO) heterointerface, provides new opportunities for electronics as well as quantum physics. Herein, we…
A2Ir2O7 iridates were proven to crystallise in the geometrically frustrated pyrochlore structure, which remains stable upon rare-earth cation substitution, temperature variation, and external pressure application. However, the change of…
We present a modified version of the Judd-Ofelt theory, which describes the intensities of f-f transitions for trivalent lanthanide ions (Ln$^{3+}$) in solids. In our model, the properties of the dopant are calculated with well-established…
Herbertsmithite, ZnCu$_3$(OH)$_6$Cl$_2$, is a two dimensional kagom\'{e} lattice realization of a spin liquid, with evidence for fractionalized excitations and a gapped ground state. Such a quantum spin liquid has been proposed to underlie…
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
The effects of static electric field on the dynamics of lysozyme and its hydration water have been investigated by means of incoherent quasi-elastic neutron scattering (QENS). Measurements were performed on lysozyme samples, hydrated…
First-principles density functional theory calculations have been performed to understand the electronic structure and orbital polarization of LaNiO$_3$ with a reduced coordination and under strain. From the slab calculation to simulate…
Pyrochlore dielectric materials such as (Bi$_{1.5}$Zn$_{0.5}$)(Nb$_{1.5}$Zn$_{0.5}$)O$_7$ (BZN) have generated interest because they combine high dielectric constants with small dielectric loss tangents and yet are cubic at all…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
The remarkable sensitivity of the luminescent properties of Eu3+ ions to structural changes in host materials has been well-explored for years. However, the application of this feature of Eu3+ in materials exhibiting thermally induced…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
Controlling lattice oxygen reactivity in earth abundant OER catalysts requires precise tuning of defect chemistry in the oxide lattice. Here, we combine DFT+U calculations with plasma assisted synthesis to show how O2 and H2O in the…
We investigate the room temperature electronic properties of MnTiO3 synthesised by different preparation conditions. For this purpose, we prepared MnTiO3 under two different cooling rates, one is naturally cooled while the other is quenched…
The interplay between spin-orbit coupling (SOC) and electron correlation ($U$) is considered for many exotic phenomena in iridium oxides. We have investigated the evolution of structural, magnetic and electronic properties in pyrochlore…
Rare-earth ions doped in crystals with low nuclear-spin densities are highly promising candidates for quantum technology applications. In this study, we investigated the spectroscopic properties of the 7F0 - 5 D0 optical and the hyperfine…