arXiv subjects

Gustav Bihlmayer

Publications and source records attributed to Gustav Bihlmayer.

62 records · Page 4Linked to original sources

arXiv2013

Exchange interactions and local moment fluctuation corrections in ferromagnets at finite temperatures based on non-collinear density-functional calculations

We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong spontaneous moments together with atoms with weak induced moments. All moments are considered as degrees of freedom, with the strong moments thermally fluctuating only in angle and the weak moments thermally fluctuating in angle and magnitude. We argue that a quadratic dependence of the energy on the weak local moments magnitude, which is a good approximation in many cases, allows for an elimination of the weak-moment degrees of freedom from the thermodynamic expressions in favor of a renormalization of the Heisenberg interactions among the strong moments. We show that the renormalization is valid at all temperatures accounting for the thermal fluctuations and resulting in temperature-independent renormalized interactions. These are shown to be the ones directly derived from total-energy DFT calculations by constraining the strong-moment directions, as is done e.g. in spin-spiral methods. We furthermore prove that within this framework the thermodynamics of the weak-moment subsystem, and in particular all correlation functions, can be derived as polynomials of the correlation functions of the strong-moment subsystem with coefficients that depend on the spin susceptibility and that can be calculated within DFT. These conclusions are rigorous under certain physical assumptions on the measure in the magnetic phase space. We implement the scheme in the full-potential linearized augmented plane wave method using the concept of spin-spiral states, considering applicable symmetry relations and the use of the magnetic force theorem. Our analytical results are corroborated by numerical calculations employing DFT and a Monte Carlo method.

cond-mat.mtrl-sci↗

arXiv2013

Tuning of the Rashba effect in Pb quantum well states via a variable Schottky barrier

Spin-orbit interaction (SOI) in low-dimensional systems results in the fascinating property of spin-momentum locking. In a Rashba system the inversion symmetry normal to the plane of a two-dimensional (2D) electron gas is broken, generating a Fermi surface spin texture reminiscent of spin vortices of different radii. This can be exploited in a spin-based field-effect transistor (spin- FET), where the Rashba system forms a 2D channel between ferromagnetic (FM) source and drain electrodes. The electron spin precesses when propagating through the Rashba channel and spin orientations (anti)parallel to the drain give (low) high conductivity. Crucial is the possibility to tune the momentum splitting, and consequently the precession angle, through an external parameter. Here we show that this can be achieved in Pb quantum well states through the doping dependence of the Schottky barrier, opening up the possibility of a terahertz spin-FET.

cond-mat.mtrl-sci↗

arXiv2013

Engineering quantum anomalous Hall phases with orbital and spin degrees of freedom

Combining tight-binding models and first principles calculations, we investigate the quantum anomalous Hall (QAH) effect induced by intrinsic spin-orbit coupling (SOC) in buckled honeycomb lattice with sp orbitals in an external exchange field. Detailed analysis reveals that nontrivial topological properties can arise utilizing not only spin but also orbital degrees of freedom in the strong SOC limit, when the bands acquire non-zero Chern numbers upon undergoing the so-called orbital purification. As a prototype of a buckled honeycomb lattice with strong SOC we choose the Bi(111) bilayer, analyzing its topological properties in detail. In particular, we show the emergence of several QAH phases upon spin exchange of the Chern numbers as a function of SOC strength and magnitude of the exchange field. Interestingly, we observe that in one of such phases, namely, in the quantum spin Chern insulator phase, the quantized charge and spin Hall conductivities co-exist. We consider the possibility of tuning the SOC strength in Bi bilayer via alloying with isoelectronic Sb, and speculate that exotic properties could be expected in such an alloyed system owing to the competition of the topological properties of its constituents. Finally, we demonstrate that 3d dopants can be used to induce a sizeable exchange field in Bi(111) bilayer, resulting in non-trivial Chern insulator properties.

cond-mat.mes-hall↗

arXiv2012

Electronic properties of graphene nanoribbons under gate electric fields

Quantum-dot states in graphene nanoribbons (GNR) were calculated using density-functional theory, considering the effect of the electric field of gate electrodes. The field is parallel to the GNR plane and was generated by an inhomogeneous charge sheet placed atop the ribbon. Varying the electric field allowed to observe the development of the GNR states and the formation of localized, quantum-dot-like states in the band gap. The calculation has been performed for armchair GNRs and for armchair ribbons with a zigzag section. For the armchair GNR a static dielectric constant of ε approx. 4 could be determined.

cond-mat.mes-hall↗

arXiv2012

Topological phases of Bi(111) bilayer in an external exchange field

Using first principles methods, we investigate topological phase transitions as a function of exchange field in a Bi(111) bilayer. Evaluation of the spin Chern number for different magnitudes of the exchange field reveals that when the time reversal symmetry is broken by a small exchange field, the system enters the time-reversal broken topological insulator phase, introduced by Yang {\it et al.} in Phys. Rev. Lett. 107, 066602 (2011). After a metallic phase in the intermediate region, the quantum anomalous Hall phase with non-zero Chern number emerges at a sufficiently large exchange field. We analyze the phase diagram from the viewpoint of the evolution of the electronic structure, edge states and transport properties, and demonstrate that different topological phases can be distinguished by the spin-polarization of the edge states as well as spin or charge transverse conductivity.

cond-mat.mtrl-sci↗

arXiv2008

Rashba type spin-orbit splitting of quantum well states in ultrathin Pb films

A Rashba type spin-orbit splitting is found for quantum well states formed in ultrathin Pb films on Si(111). The resulting momentum splitting is comparable to what is found for semiconductor heterostructures. The splitting shows no coverage dependency and the sign of the spin polarization is reversed compared to Rashba splitting in the Au(111) surface state. We explain our results by competing effects at the two boundaries of the Pb layer.

cond-mat.other↗

arXiv2007

Intrinsic spin-Hall accumulation in honeycomb lattices: Band structure effects

Local spin and charge densities on a two-dimensional honeycomb lattice are calculated by the Landauer-Keldysh formalism (LKF). Through the empirical tight-binding method, we show how the realistic band structure can be brought into the LKF. Taking the Bi(111) surface, on which strong surface states and Rashba spin-orbit coupling are present [Phys. Rev. Lett. 93, 046403 (2004)], as a numeric example, we show typical intrinsic spin-Hall accumulation (ISHA) patterns thereon. The Fermi-energy-dependence of the spin and charge transport in two-terminal nanostructure samples is subsequently analyzed. By changing E_{F}, we show that the ISHA pattern is nearly isotropic (free-electron-like) only when E_{F} is close to the band bottom, and is sensitive/insensitive to E_{F} for the low/high bias regime with such E_{F}. With E_{F} far from the band bottom, band structure effects thus enter the ISHA patterns and the transport direction becomes significant.

cond-mat.mes-hall↗

arXiv2005

Scanning tunneling microscopy of surfaces of half-metals: an ab-initio study on NiMnSb(001)

We present a first-principles study of the unreconstructed (001) surfaces of the half-metallic ferromagnet NiMnSb. Both terminations (MnSb and Ni) are considered. We find that half-metallicity is lost at the surfaces. After a discussion of the geometric relaxations and the spin-polarized surface band structure, we focus on topography images which are expected to be found with spin-polarized scanning tunneling microscopy. For the MnSb-terminated surface we find that only the Sb atoms are visible, reflecting a geometric buckling caused by relaxations. For the Ni-terminated surface we find a strong contrast between the images of forward and reverse tip-sample-bias of 0.5 eV, as well as a stripe-like image for reverse bias. We interpret these findings in terms of highly directional surface states which are formed in the spin-down gap region.

cond-mat.mtrl-sci↗