Related papers: Long-range electronic interactions between adatoms…
Polaron formation plays a major role in determining the structural, electrical and chemical properties of ionic crystals. Using a combination of first principles calculations and scanning tunneling microscpoy/atomic force microscopy…
The state of the art ab initio calculations reveal the effect of a scanning tunnelling microscopy tip on magnetic properties and conductance of a benzene-adatom sandwich on Cu(001). We concentrate on a benzene-Co system interacting with a…
A recently discovered kagome antiferromagnet $\rm{Y}_3\rm{Cu}_9(\rm{OH})_{19}\rm{Cl}_8$ has attracted significant interest due to its unique kagome lattice structure and magnetic properties. The kagome lattice has three types of exchange…
Long spin relaxation times are a prerequisite for the use of spins in data storage or nanospintronics technologies. An atomic-scale solid-state realization of such a system is the spin of a transition metal atom adsorbed on a suitable…
We present a new model of plasma-condensate system, by taking into account an anisotropy of transference reactions of adatoms between neighbor layers of multi-layer system, caused by the strength of the electric field near substrate. We…
Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first-principles investigations on the (111) surface of this…
The spin-density functional theory (DFT) and DFT+$U$ with Hubbard $U$ term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the…
For a set of fcc metals our total energy calculations, based on many body potentials, show that activation barriers for lateral manipulation of an adatom at a step edge depend on the tip/substrate composition. Of the six homogeneous systems…
A quantum electrodynamic calculation of the interaction of an excited-state atom with a ground-state atom is performed. For an excited reference state and a lower-lying virtual state, the contribution to the interaction energy naturally…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
We show that a dilute ensemble of epoxy-bonded adatoms on graphene has a tendency to form a spatially correlated state accompanied by a gap in graphene's electron spectrum. This effect emerges from the electron-mediated interaction between…
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…
Perpendicular magnetic anisotropy (PMA) and Dzyaloshinskii-Moriya interactions are key interactions in modern spintronics. These interactions are thought to be dominated by the oxidation of the Co|Al interface in the archetypal…
We study in-plane lateral heterostructures of commensurate transition-metal dichalcogenides, such as MoS$_{2}$-WS$_{2}$ and MoSe$_{2}$-WSe$_{2}$, and find interfacial and edge states that are highly localized to these regions of the…
We show how a broad class of lattice spin-1/2 models with angular- and distance-dependent couplings can be realized with cold alkali atoms stored in optical or magnetic trap arrays. The effective spin-1/2 is represented by a pair of atomic…
The effects of plateau width and step edge kinking on carbon monoxide (CO)-induced restructuring of platinum surfaces were explored using molecular dynamics (MD) simulations. Platinum crystals displaying four different vicinal surfaces…
In this paper we use density-functional theory calculations to analyze both the stability and diffusion of Cu adatoms near and on the H-passivated Si(001) surface. Two different Cu sources are considered: depositing Cu from vacuum, and…
Quantum mechanical systems with long-range interactions between quasiparticles provide a promising platform for coherent quantum information technology. Superconductors are a natural choice for solid-state based quantum devices, while…
Surface alloying can alter surface electronic and magnetic properties, which are key parameters when developing new materials tailored for specific applications. A magnetic surface alloy was formed by depositing Sb on Ni(111) at elevated…
In the search for topological phases in correlated electron systems, iridium-based pyrochlores A2Ir2O7 -- materials with 5d transition-metal ions -- provide fertile grounds. Several novel topological states have been predicted but the…