相关论文: First principle thermodynamic study of oxygen vaca…
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,…
The physics of organic semiconductors is dominated by the effects of energetic disorder. We show that image forces reduce the electrostatic component of the total energetic disorder near an interface with a metal electrode. Typically, the…
Complex oxides exhibit many intriguing phenomena, including metal-insulator transition, ferroelectricity/multiferroicity, colossal magnetoresistance and high transition temperature superconductivity. Advances in epitaxial thin film growth…
Oxygen vacancy is intrinsically coupled with magnetic, electronic and transport properties of transition-metal oxide materials and directly determines their multifunctionality. Here, we demonstrate reversible control of oxygen content by…
The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
Contrary to traditional approaches, high entropy oxides (HEOs) strategically employ cationic disorder to engineer tunable functionalities. This disorder, stemming from multiple elements at the same crystallographic site, disrupts local…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
Oxygen vacancies (OV) are pervasive in metal oxides and play a pivotal role in the switching behaviour of oxide-based memristive devices. In this work we address, through a combination of experiments and theoretical simulations, OV dynamics…
We investigate the effect of oxygen vacancies and hydrogen dopants at the surface and inside slabs of LaAlO3, SrTiO3, and LaAlO3/SrTiO3 heterostructures on the electronic properties by means of electronic structure calculations as based on…
We report combined experimental and first principles investigations of hydrogen absorption in epitaxial vanadium films on MgO(001) with nominal thicknesses of 10 nm and 50 nm. In - situ optical transmission and four - probe resistance…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under thermal equilibrium. Oxygen vacancy formation acting as a shallow, double-electronic donor is…
The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC(000$\bar{1}$)/SiO$_2$ interface after wet oxidation are investigated by first-principles calculation based on the density functional…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…
We use \textit{ab initio} calculations to estimate formation energies of cation (transition metal) antisite defects at oxide interfaces and to understand the basic physical effects that drive or suppress the formation of these defects.…
We show that the values of the defect entropy and the defect enthalpy for the vacancy formation in diamond, have a ratio which is comparable to the one predicted by a model suggested four decades ago. This model, which interconnects the…
Here, we quantitatively determine the impact of III-V/Si interface atomic configuration on the wetting properties of the system. Based on a description at the atomic scale using density functional theory, we first show that it is possible…
Barrier planes described by the Ionic Hubbard model and sandwiched between metallic planes on both sides are studied using unrestricted Hartree Fock. For zero onsite correlation, the presence of the metallic interface generates an…
We calculate the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. The charge transition levels, although they are thermodynamic quantities, can be critically dependent on the band gap owing…