相关论文: Efficient Ab-initio Multiplet Calculations for Mag…

The orbital contribution to the magnetic properties of Fe in systems of decreasing dimensionality (bulk, surfaces, wire and free clusters) is investigated using a tight-binding hamiltonian in an $s, p,$ and $d$ atomic orbital basis set…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

An attractive feature of magnetic adatoms and molecules for nanoscale applications is their superparamagnetism, the preferred alignment of their spin along an easy axis preventing undesired spin reversal. The underlying magnetic anisotropy…

We establish a quantitative relation between the altermagnetic spin-splitting and different higher order multipoles of the charge and magnetization density around the magnetic atoms. Magnetic multipoles such as octupoles or triakontadipoles…

In this paper, it is presented a novel strategy to optimize the determination of magnetic couplings by using ab-initio calculations of the energy. This approach allows determining efficiently, in terms of a proposed effective magnetic spin…

Frustrated triangular molecular magnets (MMs) with anti-ferromagnetic ground states (GS) are an important class of magnetic systems with potential applications in quantum information processing. The two-fold degenerate GS of these…

Maximally localized Wannier functions (MLWFs) based on Kohn-Sham band-structures provide a systematic way to construct realistic, materials specific tight-binding models for further theoretical analysis. Here, we construct MLWFs for the Mn…

A natural orbital functional for electronic systems with any value of the spin is proposed. This energy functional is based on a new reconstruction for the two-particle reduced density matrix (2RDM) of the multiplet, that is, of the mixed…

Implicit in the study of magnetic materials is the concept of spin Hamiltonians, which emerge as the low-energy theories of correlation-driven insulators. In order to predict and establish such Hamiltonians for real materials, a variety of…

The structure and static magnetic properties - saturation magnetization, perpendicular anisotropy, spectroscopic g-factor, and orbital magnetization - of thin-film 3d transition metal alloys are determined over the full range of alloy…

We address the problem of electronic and nuclear spin resonance of an individual atom on a surface driven by a scanning tunnelling microscope. Several mechanisms have been proposed so far, some of them based on the modulation of exchange…

Antiferromagnetic hexagonal MnTe is a promising material for spintronic devices relying on the control of antiferromagnetic domain orientations. Here we report on neutron diffraction, magnetotransport, and magnetometry experiments on…

We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the…

The inelastic scanning tunneling microscopy (STM) has been shown recently (Loth et al. Science 329, 1628 (2010)) to be extendable as to access the nanosecond, spin-resolved dynamics of magnetic adatoms and molecules. Here we analyze…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

Structural, electronic and magnetic properties of bulk ilmenite CoTiO$_3$ are analyzed in the framework of density functional theory (DFT), using the generalized gradient approximation (GGA) and Hubbard-corrected approaches. We find that…

First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…

Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…

31^P NMR spectral features in polycrystalline SmCoPO reveal an axially symmetric local magnetic field. At low temperature, the anisotropy of the internal magnetic field increases rapidly, with K_ab increasing faster than that of K_c. The…

In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…