Related papers: Multi-Orbital Charge Transfer into Nonplanar Cyclo…
Transmission spectroscopy is a key avenue for the near-term study of small-planet atmospheres and the most promising method when it comes to searching for atmospheres on temperate rocky worlds, which are often too cold for planetary…
Improving the detailed understanding of the underlying properties and functions of biomolecules has recently attracted growing interest, enabled by the possibility of real-space imaging of single, intact macromolecules using Scanning…
Ongoing improvements of sub-mm- and mm-range interferometers and single-dish radiotelescopes are progressively allowing the detailed study of planetary nebulae (PNe) in molecular species other than 12CO and 13CO. We are implementing a new…
We studied the electronic structure of high quality Cr(110) films grown on W(110) surface employing photoemission spectroscopy. Experiments on the differently aged samples revealed distinct signatures of the surface and bulk features in the…
As a methodology for controlling the carrier transport of topological insulators (TI's), a flexible tuning in carrier number on the surface states (SS's) of three dimensional TI's by surface modifications using organic molecules is…
Achieving a high intensity in inelastic scanning tunneling spectroscopy (IETS) is important for precise measurements. The intensity of the IETS signal can vary up to a factor three for various tips without an apparent reason accessible by…
Introduction of controllable deformations into periodic materials that lead to disclinations in their structure opens novel routes for construction of higher-order topological insulators hosting topological states at disclinations.…
We explore theoretically the scanning tunneling microscopy of single molecules on substrates using a framework of two local probes. This framework is appropriate for studying electron flow in tip/molecule/substrate systems where a thin…
Subsurface sequestration of CO2 has received attention from the global scientific community in response to climate change concerns due to higher concentrations of CO2 in the atmosphere. Mathematical models have thus been developed to aid…
The recently discovered kagome materials $A$V$_3$Sb$_5$ ($A$ = K, Rb, Cs) attract intense research interest in intertwined topology, superconductivity, and charge density waves (CDW). Although the in-plane $2\times2$ CDW is well studied,…
Quantum oscillations can reveal Fermi surfaces and their topology in solids and provide a powerful tool for understanding transport and electronic properties. It is well established that the oscillation frequency maps the Fermi surface area…
The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wavefunctions. Our analysis is…
Accurate computational screening of candidate materials promises to accelerate the discovery of higher-efficiency organic photovoltaics (OPVs). However, modelling charge separation in OPVs is challenging because accurate models must include…
The momentum-dependent orbital character in crystalline solids, referred to as orbital texture, is of capital importance in the emergence of symmetry-broken collective phases such as charge density waves as well as superconducting and…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
With angle resolved photoemission experiments and \emph{ab-initio} electronic structure calculations, the pentacene monolayers on Ag(110) and Cu(110) are compared and contrasted allowing the molecular orientation and an unambiguous…
The influence of hydrogen on magnetization is of significant interest to spintronics. Understanding and controlling this phenomenon at the atomic scale, particularly in nanoscale systems, is crucial. In this study, we utilized scanning…
We present a method capable of calculating elastic scanning tunneling microscopy (STM) currents from localized atomic orbital density functional theory (DFT). To overcome the poor accuracy of the localized orbital description of the wave…
Scanning tunneling microscopy (STM) and micro-electromechanical systems (MEMS) have traditionally addressed vastly different length scales - one resolving atoms, the other engineering macroscopic motion. Here we unite these two fields to…
In recent years, a significant number of oxygen-bearing complex organic molecules (COMs) have been detected in the gas phase of cold dark clouds such as TMC-1. The formation of these COMs cannot be explained by diffusive mechanisms on…