相关论文: Actinide and Lanthanide Dioxide Lattice Dilatation…

It is common to model ion-irradiated amorphous thin films as if they were highly viscous fluids. In such models, one is frequently concerned with the ion-enhanced fluidity, a measure of the ability of the free interface to relax surface…

We report single crystal X-ray diffraction measurements on Na$_2$Ti$_{2}Pn_{2}$O ($Pn$ = As, Sb) which reveal a charge superstructure that appears below the density wave transitions previously observed in bulk data. From…

Intrinsic properties of a compound (e.g., electronic structure, crystallographic structure, optical and magnetic properties) define notably its chemical and physical behavior. In the case of nanomaterials, these fundamental properties…

Many mixed ionic/electronic conductors (MIECs) applied in fuel cell electrodes can be considered as alloys between perovskite oxides and ordered oxygen vacancy compounds. For example, in the model MIEC (STF), low oxygen diffusion barrier…

Motivated by the absence of cooperative Jahn-Teller effect and of magnetic ordering in LiNiO$_2$, a layered oxide with triangular planes, we study a general spin-orbital model on the triangular lattice. A mean-field approach reveals the…

Diamond single crystals showing Infra-red features of pressurized CO2-I phase were studied using Transmission Electron Microscopy (TEM) and tomography. Numerous O-containing precipitates with sizes up to 45 nm are observed. The absolute…

The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…

Motivated by the variation in reported lattice parameters of floating-zone-grown Nd$_{2}$Zr$_{2}$O$_{7}$ crystals, we have performed a detailed study of the relationship between synthesis environment, structural disorder, and magnetic…

We theoretically investigate the influence of internal and external strain on topological phases in (LaNiO$_3$)$_2$/(LaAlO$_3$)$_N$ heterostructures grown along the [111] direction. At the Hartree-Fock level, topological phases originate…

In situ electrochemical dilatometry was used to study, for the first time, the expansion behavior of a porous carbon electrode in a pure ionic liquid, 1-ethyl-3-methyl-imidazolium-tetrafluoroborate. For a single electrode, an applied…

Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a…

Titanium dioxide materials have been studied intensively and extensively due to photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic…

First-principles calculations based on density functional theory and the pseudo\-potential method have been used to investigate the influence of gradient corrections to the standard LDA technique on the equilibrium structure and energetics…

Infinite-layer (IL) nickelates have rapidly emerged as a new class of superconductors. However, due to the technical challenges of their topotactic synthesis, they have so far been realized primarily as thin films or polycrystalline powder…

We present a detailed room temperature x-ray powder diffraction study on La2-xSrxNiO4+d with 0<=x<=0.12 and 0<=d<=0.13. For x=0.02, 0.04 and 0.06 the oxygen content phase diagrams of the Sr doped samples show a similar sequence of pure…

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…

We present local structural evidence supporting the presence of charge inhomogeneities in the CuO2 planes of underdoped La2-xSrxCuO4. High-resolution atomic pair distribution functions have been obtained from neutron powder diffraction data…

Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…

The lattice properties at low temperatures of two samples of NdFeAsO1-xFx (x=0.05 and 0.25) have been examined in order to investigate possible structural phase transition that may occur in the optimally doped superconducting sample with…

Iron oxide is a key compound to understand the state of the deep Earth. It has been believed that previously known oxides such as FeO and Fe2O3 will be dominant at the mantle conditions. However, recent observation of FeO2 shed another…