Related papers: Self-passivation of vacancies in \alpha-PbO
A mechanism of self-organized one-dimensionality in correlated electron system coupled to optical phonon mode is proposed. It is found that a lattice vibration may compactify electron motion effectively to a one-dimensional space and…
We study spatial and temporal solitons in the $\mathcal{PT}$ symmetric coupler with gain in one waveguide and loss in the other. Stability properties of the high- and low-frequency solitons are found to be completely determined by a single…
We perform ab initio calculations, based on density functional theory, of substitutional and vacancy defects in the monoclinic hafnium oxide (m-HfO2) and alpha-quartz (SiO2). The neutral oxygen vacancies and substitutional Si and Hf defects…
The magneto-optical properties of titanium dioxide systems are related to the presence of impurity states in the band gap due to oxygen vacancies. To understand about the interplay between localized electrons and structural distortions at…
We present a unique compact model for oxide memristors, based upon the concentration of oxygen vacancies as state variables. In this model, the increase (decrease) in oxygen vacancy concentration is similar in effect to the reduction…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under dynamic changes. The slow changes under thermal equilibrium are provided in a companion, Part I…
Electroforming of metal-oxide-metal memristors is generally attributed to the creation of oxygen-vacancy filaments within the oxide, with noble metal electrodes such as Pt and Au remaining chemically inert. Here, we demonstrate that…
Several organic cations have been used to passivate perovskite films; however, selecting the optimal cation remains challenging. In this work, we carried out density functional theory calculations to understand the effects induced by 17…
We report pronounced modifications of electronic and vibrational properties induced in FeO by cation vacancies, obtained within density functional theory incorporating strong local Coulomb interactions at Fe atoms. The insulating gap of FeO…
The study of spontaneously induced nonclassicality as a result of the interaction of an ensemble of two-level emitters embedded onto crystal structure embodying photonic band gap (PBG) is presented. The method of coherent-state propagator…
This work presents a first principles study of the (001) surface energetics of nine oxide perovskites, with a focus on the role of surface vacancies in determining termination stability. Additionally, investigation into the behaviour of…
Using an effective one-band Hubbard model with disorder, we consider magnetic states of the correlated oxide interfaces, where effective hole self-doping and a magnetially ordered state emerge due to electronic and ionic reconstructions. By…
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…
The 2DEG at the LaAlO3/SrTiO3 interface promises to add a new dimension to emerging electronic devices due to its high tunability. Defects in the form of Oxygen vacancies in titanate surfaces and interfaces, on the other hand, play a key…
Correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO$_3$. Hole and electron doping of oxygen deficient SrTiO$_3$ yields various…
Optomechanical pattern forming instabilities in a cloud of cold atoms lead to self-organized spatial structures of light and atoms. Here, we consider the optomechanical self-structuring of a cold atomic cloud in the presence of a phase…
With the help of Monte Carlo simulations and a mean-field theory, we investigate the ordered steady-state structures resulting from the motion of a single vacancy on a periodic lattice which is filled with two species of oppositely…
The dynamics of an F--center created by an oxygen vacancy on the $\mathrm{TiO_{2}(110)}$ rutile surface has been investigated using {\it ab initio} molecular dynamics. These simulations uncover a truly complex, time-dependent behavior of…
It is commonly accepted that a collection of pumped atoms without a resonator, which provides feedback, cannot lase. We show that intermodal coupling via active atoms pulls the frequencies of the free-space modes towards the transition…
Boson-fermion mixture exist in nature as quark-gluon plasma and $^3$He-$^4$He mixture. We proposed a convective boson-fermion pairing theory, that can be implemented by ultracold atoms in optical superlattice transformation between…