相关论文: Interplay between strain, defect charge state and …

The formation of intrinsic defects by ionizing radiation in some ionic crystals in the anion sublattice is only associated with the instability of the self-trapped exciton up to now. In this paper we propose a new mechanism for the…

We study the interplay between the edge states and a single impurity in a zigzag graphene nanoribbon. We use tight-binding exact diagonalization techniques, as well as density functional theory calculations to obtain the eigenvalue…

We studied the influence of oxygen on the electronic trap states in a pentacene thin film. This was done by carrying out gated four-terminal measurements on thin-film transistors as a function of temperature and without ever exposing the…

Using first-principles plane wave calculations we predict that electronic and magnetic properties of graphene nanoribbons can be affected by defect-induced itinerant states. The band gaps of armchair nanoribbons can be modified by hydrogen…

Defect engineering offers an important route to property tuning of nanostructured coatings for advanced applications. Transition metal nitrides, such as CrN, are widely used for their mechanical resilience, but their nitrogen-rich analogue…

We use density functional theory plus dynamical mean-field theory (DFT+DMFT) to study multiple control parameters for tuning the metal-insulator transition (MIT) in CaVO$_3$ thin films. We focus on separating the effects resulting from…

The control of charges in a circuit due to an external electric field is ubiquitous to the exchange, storage and manipulation of information in a wide range of applications, from electronic circuits to synapses in neural cells. Conversely,…

Two-dimensional structures that exhibit intriguing magnetic phenomena such as perpendicular magnetic anisotropy and switchable magnetization are of great interests in spintronics research. Herein, the density-functional theory studies…

Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…

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…

Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…

We used resonant elastic x-ray scattering at the Cu $L_3$ and Dy $M_5$ edges to investigate charge order in thin films of underdoped DyBa$_2$Cu$_3$O$_{6+x}$ (DyBCO) epitaxially grown on NdGaO$_3$ (110) substrates. The films show an…

The defect induced interfacial states are created in an atomically thin two-dimensional molybdenum disulfide channel by underlying a narrow pattern of a graphene layer in a field effect transistor. Nondestructive method for the generation…

The influence of elastic strain on the lithium vacancy formation and migration in bulk LiCoO2 is evaluated by means of first-principles calculations within density functional theory (DFT). Strain dependent energies are determined directly…

Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…

Functional properties of ferroelectrics and their change with time depend crucially on the defect structure. In particular, point defects and bias fields induced by defect dipoles modify the field hysteresis and play an important role in…

Epitaxial strain provides important pathways to control the magnetic and electronic states in transition metal oxides. However, the large strain is usually accompanied by a strong reduction of the oxygen vacancy formation energy, which…

We develop in detail a model of the charge order in NbSe$_2$ deriving from a strong electron-phonon coupling dependent on the ingoing and outgoing electron momenta as well as the electronic orbitals scattered between. Including both…

We present a theoretical analysis of the role that strain plays on the electronic structure of chromium nitride crystals. We use LSDA+U calculations to study the elastic constants, deforma- tion potentials and strain dependence of electron…

We report an ab-initio comparative study of the electric-field-gradient tensor (EFG) and structural relaxations introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary oxides: TiO2, SnO2, and…