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Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
The lateral resolution of an X-ray photoelectron spectroscopy instrument, which is equipped with a focused X-ray beam, is limited by the nominal X-ray beam diameter and the long tail intensity distri-bution of the X-ray beam. The long tail…
Lattice deformations in graphene couple to the low-energy electronic degrees of freedom as effective scalar and gauge fields. Using molecular dynamics simulations, we show that the optical component of the displacement field, i.e., the…
The velocity Slice Imaging technique has revolutionised electron molecule interaction studies. Multiple electrostatic lens assemblies are often used in spectrometers for resolving low kinetic energy fragments. However, in a crossed-beam…
The use of electron mirrors in aberration correction and surface-sensitive microscopy techniques such as low-energy electron microscopy has been established. However, in this work, by implementing an easy to construct, fully electrostatic…
In this work, low-energy electron microscopy is employed to probe structural as well as electronic information in few-layer WSe$_2$ on epitaxial graphene on SiC. The emergence of unoccupied states in the WSe$_2$--graphene heterostructures…
The local spectroscopic signatures of metamagnetic criticality in Sr3Ru2O7 were explored using scanning tunneling microscopy (STM). Singular features in the tunneling spectrum were found close to the Fermi level, as would be expected in a…
Over the past decade, experimental microscopy and spectroscopy have made significant progress in the study of the morphological, optical, electronic and transport properties of materials. These developments include higher spatial…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
When spin-orbit torques are measured using spin-torque ferromagnetic resonance (ST-FMR), two alternative ways of analyzing the results to extract the torque efficiencies -- lineshape analysis and analysis of the change in linewidth versus…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
A technique for measuring high-energy electrons using Si detectors of various thicknesses that are much smaller than the range of the examined electrons is presented. The advantages of the method are discussed on the basis of…
Dislocations in perovskite oxides have drawn increasing research interest due to their potential of tuning functional properties of electroceramics. Open questions remain regarding the behavior of dislocations concerning their stability…
Industrial use of ultrashort-pulse surface structuring would significantly increase by an effective utilization of the average laser powers available currently. However, the unexplained degradation of surfaces processed with numerous pulses…
We present a novel method for calculating the fundamental gap. To this end, reduced-density-matrix-functional theory is generalized to fractional particle number. For each fixed particle number, $M$, the total energy is minimized with…
We analyze how a probing particle modifies the infrared electromagnetic near field of a sample. The particle, described by electric and magnetic polarizabilities, represents the tip of an apertureless scanning optical near-field microscope…
Transmission electron microscopy (TEM) is carried out in vacuum to minimize the interaction of the imaging electrons with gas molecules while passing through the microscope column. Nevertheless, in typical devices, the pressure remains at…
Historically, electron spin resonance (ESR) has provided excellent insight into the electronic, magnetic, and chemical structure of samples hosting spin centers. In particular, the hyperfine interaction between the electron and the nuclear…