相关论文: Oxygen impurities in NiAl: Relaxation effects

Self-defect clusters in bulk matrix might affect the thermodynamic behavior of fission gases in nuclear fuel such as uranium dioxide. With first-principles LSDA+U calculations and taking xenon as a prototype, we find that the influence of…

A-site ordered manganites $R$BaMn$_{2}$O$_{6}$ ($R$ = La, Pr, Nd, Sm) were synthesized and the oxygen isotope effect in them was studied. It was found that the substitution of $^{16}$O by $^{18}$O has caused increases in both the Neel…

With an ongoing discussion on the oxygen diffusion along crystal defects remaining, it is difficult to study this phenomenon in Al containing intermetallic materials due to its rapid and passivating oxide formation. We report here the…

First-principles density functional theory studies have been carried out for native defects and transition-metal (Ti and Ni) impurities in lithium alanate (LiAlH$_{4}$), a potential material for hydrogen storage. On the basis of our…

We performed first-principles calculations to investigate the possible magnetism induced by the different concentrations of non-magnetic impurities and vacancies in BN sheet. The atoms of Be, B, C, N, O, Al and Si are used to replace either…

The effects of hydrogen impurities in the bulk and on the surface of aluminum are theoretically investigated. Within the framework of density functional theory, we have obtained the dependence on H concentration of the stacking fault…

The interstitial oxygen centers in silicon and germanium are reconsidered and compared in an analysis based on the first-principles total-energy determination of the potential-energy surface of the centers, and a calculation of their…

The local environment of nickel atoms in Y NiO3 across the pressure- induced insulator to metal (IM) transition was studied using X-ray absorption spectroscopy (XAS) supported by ab initio calculations. The monotonic contraction of the NiO6…

We uncover a dual mechanism by which oxygen defects suppress superconductivity in the bilayer nickelate La$_3$Ni$_2$O$_{7+\delta}$ using density functional theory, dynamical mean-field theory, and functional renormalization group analysis.…

The oxygen content plays a pivotal role in determining the electronic and superconducting properties of the recently discovered La$_3$Ni$_2$O$_{7-\delta}$ superconductors. In this work, we investigate the impact of oxygen vacancies on the…

X-ray absorption spectroscopy and resonant soft x-ray reflectivity show a non-uniform distribution of oxygen holes in a La2NiO4 - La2CuO4 (LNO-LCO) superlattice, with excess holes concentrated in the LNO layers. Weak ferromagnetism with Tc…

Using ab initio calculations based on density-functional theory we have performed a theoretical investigation of substitutional boron and nitrogen impurities in silicon carbide (SiC) nanoribbons. We have considered hydrogen terminated SiC…

This work reports on temperature-induced out-diffusion and concentration decay of the prominent intrinsic point defect VNi (nickel vacancy) in the wide-gap p-type semiconductor nickel oxide (NiO). VNi can easily be introduced into NiO thin…

Zr oxides and oxynitrides are promising candidates to replace precious metal cathodes in polymer electrolyte fuel cells. Oxygen reduction reaction activity in this class of materials has been correlated with the amount of oxygen vacancies,…

Using scanning tunneling spectroscopy we have studied the effects of nitrogen gas exposure on the bismuth selenide density of states. We observe a shift in the Dirac point which is qualitatively consistent with theoretical modeling of…

In-depth understanding of the retarded oxidation phenomenon observed during the oxidation of silicon nanostructures is proposed. The wet thermal oxidation of various silicon nanostructures such as nanobeams, concave/convex nanorings and…

Increasing attention is being paid to $\alpha$$_2$ Ti$_3$(Al,Sn) precipitation from the $\alpha$ phase of titanium alloys owing to its effect on slip band formation, localisation and the implications for fatigue performance in jet engine…

Precise control of tensile stress and intrinsic damping is crucial for the optimal design of nanomechanical systems for sensor applications and quantum optomechanics in particular. In this letter we study the in uence of oxygen plasma on…

We report the effect of Mn site substitution of Al on the structural, magnetic and transport properties of charge ordered Pr{_0.5}Ca{_0.5}MnO{_3}. This substitution introduces impurities in the Mn-O-Mn network, causes the Mn{^3+}/Mn{^4+}…

We present a model for the nuclear recoil ionization efficiency in silicon based on an extension of Lindhard's theory where atomic bond disruption is modeled as a function of the initial ion energy, the interatomic potential, and the…