Manuel dos Santos Dias

Cubic MnSb : epitaxial growth of a predicted room temperature half-metal

Epitaxial films including bulklike cubic and wurtzite polymorphs of MnSb have been grown by molecular beam epitaxy on GaAs via careful control of the Sb4/Mn flux ratio. Nonzero-temperature density functional theory was used to predict ab initio the half-metallicity of the cubic polymorph and compare its spin polarization as a function of reduced magnetization with that of the well known half-metal NiMnSb. In both cases, half-metallicity is lost at a threshold magnetization reduction, corresponding to a temperature T* 350 K, making epitaxial cubic MnSb a promising candidate for efficient room temperature spin injection into semiconductors.

Chirality-driven orbital magnetic moments as a new probe for topological magnetic structures

When electrons are driven through unconventional magnetic structures, such as skyrmions, they experience emergent electromagnetic fields that originate several Hall effects. Independently, ground-state emergent magnetic fields can also lead to orbital magnetism, even without the spin–orbit interaction. The close parallel between the geometric theories of the Hall effects and of the orbital magnetization raises the question: does a skyrmion display topological orbital magnetism? Here we first address the smallest systems with nonvanishing emergent magnetic field, trimers, characterizing the orbital magnetic properties from first-principles. Armed with this understanding, we study the orbital magnetism of skyrmions and demonstrate that the contribution driven by the emergent magnetic field is topological. This means that the topological contribution to the orbital moment does not change under continuous deformations of the magnetic structure. Furthermore, we use it to propose a new experimental protocol for the identification of topological magnetic structures, by soft X-ray spectroscopy.

Transverse dynamical magnetic susceptibilities from regular static density functional theory: Evaluation of damping and g shifts of spin excitations

The dynamical transverse magnetic Kohn-Sham susceptibility calculated within time-dependent density functional theory shows a fairly linear behavior for a finite energy window. This observation is used to propose a scheme where the computation of this quantity is greatly simplified. Regular simulations based on static density functional theory can be used to extract the dynamical behavior of the magnetic response function. Besides the ability to calculate elegantly damping of magnetic excitations due to electron-hole excitations, we derive along the way useful equations giving the main characteristics of these excitations: effective

Chiral magnetism of magnetic adatoms generated by Rashba electrons

g

Zero-Point Spin-Fluctuations of Single Adatoms

factors and the resonance frequencies that can be accessed experimentally using inelastic scanning tunneling spectroscopy or spin-polarized electron energy loss spectroscopy.

Strong correlation effects in theoretical STM studies of magnetic adatoms

We investigate long-range chiral magnetic interactions among adatoms mediated by surface states spin-splitted by spin-orbit coupling. Using the Rashba model, the tensor of exchange interactions is extracted wherein a pseudo-dipolar interaction is found besides the usual isotropic exchange interaction and the Dzyaloshinskii-Moriya interaction. We find that, despite the latter interaction, collinear magnetic states can still be stabilized by the pseudo-dipolar interaction. The inter-adatom distance controls the strength of these terms, which we exploit to design chiral magnetism in Fe nanostructures deposited on Au(111) surface. We demonstrate that these magnetic interactions are related to superpositions of the out-of-plane and in-plane components of the skyrmionic magnetic waves induced by the adatoms in the surrounding electron gas. We show that, even if the inter-atomic distance is large, the size and shape of the nanostructures dramatically impacts on the strength of the magnetic interactions, thereby affecting the magnetic ground state. We also derive an appealing connection between the isotropic exchange interaction and the Dzyaloshinskii-Moriya interaction, which relates the latter to the first order change of the former with respect to the spin-orbit coupling. This implies that the chirality defined by the direction of the Dzyaloshinskii-Moriya vector is driven by the variation of the isotropic exchange interaction due to the spin-orbit interaction.

Renormalization of electron self-energies via their interaction with spin excitations: A first-principles investigation

Stabilizing the magnetic signal of single adatoms is a crucial step toward their successful usage in widespread technological applications such as high-density magnetic data storage devices. The quantum mechanical nature of these tiny objects, however, introduces intrinsic zero-point spin-fluctuations that tend to destabilize the local magnetic moment of interest by dwindling the magnetic anisotropy potential barrier even at absolute zero temperature. Here, we elucidate the origins and quantify the effect of the fundamental ingredients determining the magnitude of the fluctuations, namely, the (i) local magnetic moment, (ii) spin-orbit coupling, and (iii) electron-hole Stoner excitations. Based on a systematic first-principles study of 3d and 4d adatoms, we demonstrate that the transverse contribution of the fluctuations is comparable in size to the magnetic moment itself, leading to a remarkable ≳50% reduction of the magnetic anisotropy energy. Our analysis gives rise to a comprehensible diagram relating the fluctuation magnitude to characteristic features of adatoms, providing practical guidelines for designing magnetically stable nanomagnets with minimal quantum fluctuations.

Engineering elliptical spin-excitations by complex anisotropy fields in Fe adatoms and dimers on Cu(111)

We present a theoretical study for the scanning tunneling microscopy (STM) spectra of surface-supported magnetic nanostructures, incorporating strong correlation effects. As concrete examples, we study Co and Mn adatoms on the Cu(111) surface, which are expected to represent the opposite limits of the Kondo physics and local moment behavior, using a combination of density functional theory and both quantum Monte Carlo and exact diagonalization impurity solvers. We examine in detail the effects of temperature

RKKY-like contributions to the magnetic anisotropy energy: 3 d adatoms on Pt(111) surface

T

Spin-resolved inelastic electron scattering by spin waves in noncollinear magnets

, correlation strength