相关论文: Anisotropic Li diffusion in pristine and defective…

We performed density functional theory (DFT)+$U$ and dynamical mean field theory (DMFT) calculations with continuous time quantum Monte Carlo impurity solver to investigate the electronic properties of V$_2$O$_5$ and Li$_x$V$_2$O$_5$ ($x$ =…

The low symmetry of monoclinic $\beta$-Ga$_2$O$_3$ leads to elaborate intrinsic defects, such as Ga vacancies split amongst multiple lattice sites. These defects contribute to fast, anisotropic Ga diffusion, yet their complexity makes it…

The electronic transport through Au-(Cu$_{2}$O)$_n$-Au junctions is investigated using first-principles calculations and the nonequilibrium Green's function method. The effect of varying the thickness (i.e., $n$) is studied as well as that…

ZrNiSn and related half Heusler compounds are candidate materials for efficient thermoelectric energy conversion with a reported thermoelectric figure-of-merit of n-type ZrNiSn exceeding unity. Progress on p-type materials has been more…

ZnO doped with Gallium (Ga3+) demonstrates better crystalline nature and conductivity increases. Latent defect states are suppressed. However, due to the larger charge of Ga3+ oxygen interstitials are generated which control the sensing…

The landscape of two-dimensional photonics has been dominated by van der Waals (vdW) materials. Expanding this library to include non-vdW layered systems promises enhanced environmental robustness and access to novel functionalities, such…

Atomic scale computer simulations using density functional theory were used to investigate the behaviour of tin in the tetragonal phase oxide layer on Zr-based alloys. The $Sn_{Zr}^{\times}$ site defect was shown to be dominant across most…

Alkali metal anodes paired with solid ion conductors offer promising avenues for enhancing battery energy density and safety. To facilitate rapid ion transport crucial for fast charging and discharging, it is essential to understand point…

Monoclinic $\beta$-Ga$_2$O$_3$, a promising wide band gap semiconducting material, exhibits complex, anisotropic diffusional characteristics and mass transport behavior as a results of its low symmetry crystal structure. From…

Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…

To design and discover new materials for next-generation energy materials such as solid-oxide fuel cells (SOFCs), a fundamental understanding of their ionic properties and behaviors is essential. The potential applicability of a material…

Defects in halide perovskites play an essential role in determining the efficiency and stability of the resulting optoelectronic devices. Here, we present a systematic study of intrinsic point defects in six primary metal halide…

We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…

Although LiNiO$_2$ is chemically similar to LiCoO$_2$ and offers a nearly identical theoretical capacity, LiNiO$_2$ and related Co-free Ni-rich cathode materials suffer from degradation during electrochemical cycling that has prevented…

The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It…

The influence of intrinsic Fe defects in FeO (either single cation vacancies or prototypical 4:1 vacancy clusters) on the electronic and dielectric properties is studied within the density functional theory. The importance of local Coulomb…

Charge carrier concentrations in acceptor-doped proton-conducting perovskites are to a large extent determined by the hydration and oxidation of oxygen vacancies, which introduce protons and holes, respectively. First-principles modeling of…

Combining experimental and theoretical tools, we report that Zn vacanciesplay an important role in the electronic and optical responses of ZnS sphalerite. The defective surface of ZnS (001) single crystal prepared in ultra-highvacuum…

The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two…

Using ab initio density functional total energy and molecular dynamics simulations, we study the effects of various forms of nitrogen post deposition anneal (PDA) on the electric properties of hafnia in the context of its application as a…