相关论文: Oxygen-vacancy driven electron localization and it…

The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely…

The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…

We report a comprehensive density functional theory (DFT) + $U$ study of the energetics of charged and neutral oxygen defects in both PuO$_{2}$ and $\alpha$-Pu$_{2}$O$_{3}$, and present a quantitative determination of the equilibrium…

Structural phase transition studies employing low-temperature transmission electron microscopy, and low-temperature x-ray diffraction have been carried out on nearly stoichiometric ({\delta}=0.01) and off-stoichiometric ({\delta}=0.12)…

Strontium titanate (SrTiO3) is widely used as a promising photocatalyst due to its unique band edge alignment with respect to the oxidation and reduction potential corresponding to oxygen evolution reaction (OER) and hydrogen evolution…

We discuss, based on first principles calculations, the possibility to tune the magnetism of oxygen vacancies at the (001) surface of strontium titanate $(\mathrm{SrTiO_3}\!)$. The magnetic moment of single and clustered vacancies stemming…

We report the optical, electrical transport, and magnetotransport properties of high quality oxygen deficient SrTiO3 (STO) single crystal film fabricated by pulsed laser deposition and reduced in the vacuum chamber. The oxygen vacancy…

Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…

The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…

Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…

Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…

Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…

In our theoretical study in which we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing Ru or Os metal complexes in two branches, which due to their…

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…

The defect stability in a prototypical perovskite oxide superlattice consisting of SrTiO$_3$ and PbTiO$_3$ (STO/PTO) is determined using first principles density functional theory calculations. Specifically, the oxygen vacancy formation…

We study the influence of oxygen vacancies on the formation of charged 180$^\circ$ domain walls in ferroelectric BaTiO$_3$ using first principles calculations. We show that it is favorable for vacancies to assemble in crystallographic…

Electron correlation and long-range magnetic ordering have a significant impact on the electronic structure and physical properties of solids. Here, we investigate the electronic structure of ilmenite MnTiO$_{3}$ using room temperature…

The metal-insulator transition (MIT) of V6O11 is studied by means of electronic structure calculations using the augmented spherical wave method. The calculations are based on density functional theory and the local density approximation.…