Related papers: First-principles Calculations of Engineered Surfac…
In the active search for potentially promising candidates for spintronic applications, we focus on the intermetallic ferromagnetic Mn5Ge3 compound and perform accurate first-principles FLAPW calculations within density functional theory.…
We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of sub-nanometer structures by adjusting the geometry of the…
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
We review the problem of spin decoherence of magnetic atoms deposited on a surface. Recent breakthroughs in scanning tunnelling microscopy (STM) make it possible to probe the spin dynamics of individual atoms, either isolated or integrated…
Controlling electron spins strongly coupled to magnetic and nuclear spins in solid state systems is an important challenege in the field of spintronics and quantum computation. We show here that electron droplets with no net spin in…
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…
Spectroscopic measurements with low-temperature scanning tunneling microscopes have been used very successfully for studying not only individual atomic or molecular spins on surfaces but also complexly designed coupled systems. The symmetry…
The ground states of artificial molecules made of two vertically coupled quantum rings are studied within the spin density functional theory for systems containing up to 13 electrons. Quantum tunneling effects on the electronic structure of…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
Based on first-principles density functional calculations, a general approach for determining and analyzing the degree of spin polarization (P) in ferromagnets is presented. The approach employs the so-called tetrahedron method to evaluate…
We report the ab initio study of rare-earth adatoms (Gd) on an insulating surface. This surface is of interest because of previous studies by scanning tunneling microscopy showing spin excitations of transition metal adatoms. The present…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
In recent years inelastic spin-flip spectroscopy using a lowtemperature scanning tunneling microscope has been a very successful tool for studying not only individual spins but also complex coupled systems. When these systems interact with…
Noninteracting electrons confined to a corrugated surface are investigated in magnetic field, and the associated effective Pauli equation is given analytically by the thin-layer quantization scheme. Interestingly, the Zeeman splitting gaps…
The excitation of the spin degrees of freedom of an adsorbed atom by tunneling electrons is computed using a strong coupling theory. The excitation process is shown to be a sudden switch between the initial state determined by the…
We study the spin-resolved spectral properties of the impurity states associated to the presence of magnetic impurities in two-dimensional, as well as one-dimensional systems with Rashba spin-orbit coupling. We focus on Shiba bound states…
In this work, we present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the…