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Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Although atomic diffusion on metal surfaces under high electric fields has been studied theoretically and experimentally since the 1970s, its accurate and quantitative theoretical description remains a significant challenge. In our previous…
We report on a combined scanning tunneling microscopy (STM) and density functional theory (DFT) based investigation of Co atoms on Ge(111)2x1 surfaces. When deposited on cold surfaces, individual Co atoms have a limited diffusivity on the…
Studying single-atom magnetic anisotropy on surfaces enables the exploration of the smallest magnetic storage bit that can be built. In this work, magnetic anisotropy of a single rare-earth atom on a surface is studied computationally for…
We present a first-principles study of the surface magnetism induced by Cr, Mn, Fe and Co adatoms on the (111) surfaces of Rh, Pd, Ag, Ir, Pt and Au. We first describe how the different contributions to the surface magnetism enter the…
We investigate magnetic domain walls in a single fcc Mn layer on Re(0001) employing spin-polarized STM, atom manipulation, and spin dynamics simulations. The low symmetry of the row-wise antiferromagnetic (1Q) state leads to a new type of…
Intense electrostatic fields, such as those able to break bonds and cause field-ion emission, can fundamentally alter the behaviour of atoms at and on the surface. Using density functional theory (DFT) calculations on the Li (110) surface…
We show that an individual adatom on a magnetic surface can exhibit a noncollinear spin density. Using density functional theory we study Co and Ir adatoms on a Mn monolayer on the W(110) surface which possesses a noncollinear canted spin…
The magnetic coupling between single Co atoms adsorbed on a copper surface is determined by probing the Kondo resonance using low-temperature scanning tunneling spectroscopy. The Kondo resonance, which is due to magnetic correlation effects…
Using density functional theory we show that the interaction between two Mn atoms can be tuned from anti-ferromagnetic (AFM) to ferromagnetic (FM) state by creating charge disproportion between the two on a 2D surface. The non-metallic…
We prove the existence of diffusing solutions in the motion of a charged particle in the presence of an ABC magnetic field. The equations of motion are modeled by a 3DOF Hamiltonian system depending on two parameters. For small values of…
We have used spin-polarized scanning tunneling spectroscopy to observe the spin-polarization state of individual Fe and Cr atoms adsorbed onto Co nanoislands. Both of these magnetic adatoms exhibit stationary out-of-plane spin-polarization…
Rare-earth (RE) atoms on top of 2D materials represent an interesting platform with the prospect of tailoring the magnetic anisotropy for practical applications. Here, we investigate the ground state and magnetic properties of selected…
When a foreign atom is placed on a surface of a metal, the surrounding sea of electrons responds screening the additional charge leading to oscillations or ripples. On surfaces, those electrons are sometimes confined to two-dimensional…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
Atomic diffusion is usually understood as a succession of random, independent displacements of an adatom over the surface's potential energy landscape. Nevertheless, an analysis of Molecular Dynamics simulations of self-diffusion on Cu(111)…
To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT)…
We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute…
Two-dimensional (2D) materials can host stable, long-range magnetic phases in the presence of underlying magnetic anisotropy. The ability to realize the full potential of 2D magnets necessitates systematic investigation of the role of…
Strong electric fields are known to create biased adatom migration on metallic surfaces. We present a Kinetic Monte Carlo model that can simulate adatom migration on a tungsten (W) surface in electric fields. We validate our model by using…