Related papers: Interplay between strain, defect charge state and …
Density functional theory is used to investigate the effect of biaxial strain on the structural, electronic and magnetic properties of [111]-oriented NdNiO$_3$, as a representative of the rare-earth perovskites that undergo…
The ability to manipulate oxygen anion defects rather than metal cations in complex oxides can facilitate creating new functionalities critical for emerging energy and device technologies. However, the difficulty in activating oxygen at…
The complex interplay of charge, spin, orbital, and lattice degrees of freedom governs emergent phases in quantum materials, making strain a powerful control parameter. Recent advances in free-standing layer techniques have enabled extreme…
Advances in complex oxide heteroepitaxy have highlighted the enormous potential of utilizing strain engineering via lattice mismatch to control ferroelectricity in thin-film heterostructures. This approach, however, lacks the ability to…
The combined effect due to mechanical strain, coupling to the plasmons in a doped conducting substrate, the plasmon-phonon scattering in conjunction with the role played by encapsulation of a secondary two-dimensional (2D) layer is…
While the formal valence and charge state concepts have been tremendously important in materials physics and chemistry, their very loose connection to actual charge leads to uncertainties in modeling behavior and interpreting data. We point…
We demonstrate control of helimagnetic order in biaxially strained SrFeO3 thin films using neutron diffraction and resonant soft x-ray scattering. SrFeO3, a negative charge-transfer oxide, exhibits a complex magnetic phase diagram that…
We study the interplay of topological excitations in stripe phases: charge dislocations, charge loops, and spin vortices. In two dimensions these defects interact logarithmically on large distances. Using a renormalization-group analysis in…
We present a molecular modeling study analyzing nanometer-scale strain variations in graphene as a function of externally applied tensile strain. We consider two different mechanisms that could underlie nanometer-scale strain variations:…
The influence of charge trap states in the dielectric boundary material on capacitively coupled radio frequency plasma discharge is investigated with theory and Particle in cell/Monte Carlo Collision simulation. It is found that the trap…
Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…
The effect of strain on charge density wave (CDW) order in $\alpha$-U is investigated within the framework of relativistic density-functional theory. The energetical stability of $\alpha$-U with CDW distortion is enhanced by the tensile…
Atomic scale computer simulations using density functional theory were used to investigate the behaviour of tin in the tetragonal phase oxide layer on Zr-based alloys. The $Sn_{Zr}^{\times}$ site defect was shown to be dominant across most…
Observing how electronic states in solids react to a local symmetry breaking provides insight into their microscopic nature. A striking example is the formation of bound states when quasiparticles are scattered off defects. This is known to…
We investigate the effects of wedge disclination on charge carriers in circular graphene quantum dots subjected to a magnetic flux. Using the asymptotic solutions of the energy spectrum for large arguments, we approximate the scattering…
Investigation of charged defects is necessary to understand the properties of semiconductors. While density functional theory calculations can accurately describe the relevant physical quantities, these calculations increase the…
We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…
Harnessing the wave-nature of charge carriers in solid state devices, electron optics investigates and exploits coherent phenomena, in analogy with optics and photonics. Typically, this requires complex electronic devices leveraging…
Coarse-graining atomic displacements in a solid produces both local affine strains and "non-affine" fluctuations. Here we study the equilibrium dynamics of these coarse grained quantities to obtain space-time dependent correlation…
The strain state and composition of a 400 nm thick (In,Ga)N layer grown by metal-organic chemical vapor deposition on a GaN template are investigated by spatially integrated x-ray diffraction and cathodoluminescence (CL) spectroscopy as…