Non-Local Polarizability Density and DFT

Poster (2022, August 23)

Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems

in Physical Review Letters (2022)

Quantum framework for describing retarded and nonretarded molecular interactions in external electric fields

in Physical Review Research (2022)

Fine-Structure Constant Connects Electronic Polarizability and Geometric van-der-Waals Radius of Atoms

in Journal of Physical Chemistry Letters (2021)

Impact of crystalline anisotropy on the extrinsic spin Hall effect in ultrathin films

in Physical Review. B (2020), 102

An efficient conversion of a charge current into a spin current is a crucial point for application of the spin Hall effect in practical spintronic devices. Recently, we revealed that this goal can be ... [more ▼]

An efficient conversion of a charge current into a spin current is a crucial point for application of the spin Hall effect in practical spintronic devices. Recently, we revealed that this goal can be achieved by using ultrathin fcc (111) and (001) noble metal films doped with Bi impurities, which possess spin Hall angles up to 80%. Here, we show that the effect can be further amplified in monolayer films with a strong crystalline anisotropy. This is demonstrated by considering noble metal films with fcc (110) geometry. Our theoretical study predicts related spin Hall angles exceeding 100% especially when the crystalline anisotropy is increased, which tunes the Fermi surface topology. [less ▲]

Absence of strong skew scattering in crystals with multi-sheeted Fermi surfaces

in Journal of Physics: Condensed Matter (2019), 31

We consider an extrinsic contribution to the anomalous and spin Hall effect in dilute alloys based on Fe, Co, Ni, and Pt hosts with different substitutional impurities. It is shown that a strong skew ... [more ▼]

We consider an extrinsic contribution to the anomalous and spin Hall effect in dilute alloys based on Fe, Co, Ni, and Pt hosts with different substitutional impurities. It is shown that a strong skew-scattering mechanism is absent in such crystals with multi-sheeted Fermi surfaces. Based on this finding, we conclude on the mutual exclusion of strong intrinsic and skew-scattering contributions to the considered transport phenomena. It also allows us to draw general conclusions in which materials with a giant anomalous Hall effect caused by the skew scattering can be achieved. [less ▲]

Spin caloric transport from density-functional theory

in Journal of Physics: D Applied Physics (2018), 52

Spin caloric transport refers to the coupling of heat with spin transport. Its applications primarily concern the generation of spin currents and control of magnetisation by temperature gradients for ... [more ▼]

Spin caloric transport refers to the coupling of heat with spin transport. Its applications primarily concern the generation of spin currents and control of magnetisation by temperature gradients for information technology, known by the synonym spin caloritronics. Within the framework of ab initio theory, new tools are being developed to provide an additional understanding of these phenomena in realistic materials, accounting for the complexity of the electronic structure without adjustable parameters. Here, we review this progress, summarising the principles of the density-functional-based approaches in the field and presenting a number of application highlights. Our discussion includes the three most frequently employed approaches to the problem, namely the Kubo, Boltzmann, and Landauer–Büttiker methods. These are showcased in specific examples that span, on the one hand, a wide range of materials, such as bulk metallic alloys, nano-structured metallic and tunnel junctions, or magnetic overlayers on heavy metals, and, on the other hand, a wide range of effects, such as the spin-Seebeck, magneto-Seebeck, and spin-Nernst effects, spin disorder, and the thermal spin-transfer and thermal spin–orbit torques. [less ▲]