Related papers: Anisotropic Li diffusion in pristine and defective…
The present article describes the size induced changes in the structural arrangement of intrinsic defects present in chemically synthesized ZnO nanoparticles of various sizes. Routine X-ray diffraction (XRD) and Transmission Electron…
By using DFT+U, we explore the formation of oxygen vacancies and their impact on the electronic and magnetic structure in strained bulk LaNiO3 and (LaNiO3)$_1$/(LaAlO3)$_1$(001) superlattices. For bulk LaNiO3, we find that epitaxial strain…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
The effect of lithium vacancies in the hexagonal structure of $\alpha-$Li$_3$N, is studied within the framework of density functional theory. Vacancies ($\square$) substituting for lithium in $\alpha-$Li$_2$(Li$_{1-x}\square_x$)N are…
Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
Implantation and diffusion of Zn dopant into bulk InP:S were performed. Zn concentration profiles were investigated by secondary ion mass spectrometry and capacitance-voltage method. We find that thermodynamic conditions of annealing…
The results of recent experiments [1] on observing soliton lattices and their dislocations in vertical cylindrical channels filled with immiscible fluids with strongly different viscosities and but slightly different densities are…
Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…
Doped lithium lanthanum zirconium oxide (LLZO) is a promising class of solid electrolytes for lithium-ion batteries due to their good electrochemical stability and compatibility with Li metal anodes. Ionic diffusivity in these ceramics is…
First-principles density-functional calculations have been performed for zinc monochalcogenides with zinc-blende- and wurtzite-type structures. It is shown that the local-density approximation underestimates the band gap, misplaces the…
We study the topological configurations and dynamics of individual point defect vacancies and interstitials in a two-dimensional colloidal crystal. Our Brownian dynamics simulations show that the diffusion mechanism for vacancy defects…
The incorporation and diffusion of helium (He) with and without intrinsic vacancy defects in cubic ZrO$_{2}$ are investigated through first-principles total-energy calculations, in which the projector-augmented-wave (PAW) method with the…
Using first-principles density functional theory calculations, we find a strong position and thickness dependence of the formation energy of oxygen vacancies in LaAlO3|SrTiO3 (LAO|STO) multilayers and interpret this with an analytical…
We present a detailed $^7$Li- and $^{31}$P-NMR study on single crystalline LiMnPO$_4$ in the paramagnetic and antiferromagnetic phase (AFM, $T_N \sim$ 34 K). This allows us to determine the spin directions in the field-induced spin-flop…
In this paper, interstitial migration generated by scattering with a mobile breather is investigated numerically in a Frenkel-Kontorova one-dimensional lattice. Consistent with experimental results it is shown that interstitial diffusion is…
Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
The gate defect of the ferroelectric HfO$_2$-based Si field-effect transistor (Si FeFET) plays a dominant role in its reliability issue. The first-principles calculations are an effective method for the atomic-scale understanding of gate…
Migration of oxygen vacancies has been proposed to play an important role in the bipolar memristive behaviors since oxygen vacancies can directly determine the local conductivity in many systems. However, a recent theoretical work…