Related papers: Dislocation-point defect interaction on plasticity…
For potentially wider applications of ceramics with dislocation-tuned mechanical and functional properties, it is pertinent to achieve dislocation engineering in polycrystalline ceramics. However, grain boundaries (GBs) in general are…
Although zinc oxide is a promising material for the fabrication of short wavelength optoelectronic devices, p-type doping is a step that remains challenging for the realization of diodes. Out of equilibrium methods such as ion implantation…
Dislocations in oxides with ionic/covalent bonding hold the potential of harnessing versatile functionalities. Here, high-density dislocations in a large plastic zone in potassium niobate (KNbO3) crystals are mechanically introduced by…
The yield surface in crystal plasticity can be approached from various directions during mechanical loading. We consider the competition between nanoindentation and tensile loading towards plastic yielding. For this purpose, we develop a…
Using advanced ab-initio calculations, we describe the formation and confinement of a two-dimensional electron gas in short-period ($\simeq$4 nm) Nb-doped SrTiO$_3$ superlattices as function of Nb doping. We predict complete two-dimensional…
Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily.…
We investigate the effect of a non-magnetic donor impurity located at the surface of the SnTe topological crystalline insulator. In particular, the changes on the surface states due to a Sb impurity atom are analyzed by means of ab initio…
Neodymium nickelate, NdNiO3 attracts attraction due to the simultaneous occurrence of several phase transitions around the same temperature. The electronic properties of NdNiO3 are extremely complex as structural distortion, electron…
Hydrogen plays an increasingly important role in green energy technologies. For instance, proton-conducting oxides with high performance for fuel cell components or electrolysers need to be developed. However, this requires a fundamental…
Alloying and doping are crucial for enhancing the electronic and optical properties of semiconductors while simultaneously introducing disorder. This report explores the effects of alloying and Si (0.5 at.\%) doping on…
Combining experiments with first principles calculations, we show that site-specific doping of Mn into SrTiO3 has a decisive influence on the dielectric properties of these doped systems. We find that phonon contributions to the dielectric…
\b{eta}-Ga2O3 is a promising candidate for next-generation semiconductors, but is limited by its intrinsic brittleness, which hinders its application in flexible electronics and high-precision devices. This study explores a new approach to…
Molecular dynamics (MD) simulations were performed to investigate the influence of mechanical strain on irradiation-induced defect and dislocation evolution in nickel single crystals subjected to cumulative overlapping 5 keV collision…
Decreasing thermal conductivity is important for designing efficient thermoelectric devices. Traditional engineering strategies have focused on point defects and interface design. Recently, dislocations as line defects have emerged as a new…
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…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
We use a 30-nm x-ray beam to study the spatially resolved properties of a SmNiO$_3$-based nanodevice that is doped with protons. The x-ray absorption spectra supported by density-functional theory (DFT) simulations show partial reduction of…
In the present study, structural changes due to gradual doping of Sr in BaTiO3 were investigated by both x-ray and neutron powder diffraction techniques. Ba1-xSrxTiO3 (x=0.0, 0.5 and 1.0) samples were synthesized by PVA evaporation method…
We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS$_2$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent…
Using density functional theory (DFT), this work explores barium zirconate doped with nitrogen. In addition, we used density functional theory (DFT) to study the BaZrO$_3$'s electrical, optical, and structural properties, and we found that…