Topological Crystalline Insulator and Quantum Anomalous Hall States in IV-VI based Monolayers and their Quantum Wells

Different from the two-dimensional (2D) topological insulator, the 2D topological crystalline insulator (TCI) phase disappears when the mirror symmetry is broken, e.g., upon placing on a substrate. Here, based on a new family of 2D TCIs - SnTe and PbTe monolayers - we theoretically predict the realization of the quantum anomalous Hall effect with Chern number C = 2 even when the mirror symmetry is broken. Remarkably, we also demonstrate that the considered materials retain their large-gap topological properties in quantum well structures obtained by sandwiching the monolayers between NaCl layers. Our results demonstrate that the TCIs can serve as a seed for observing robust topologically non-trivial phases.Comment: 5 pages, submitted on 27th Feb 201

Non-Fermi liquid behavior in transport through Co doped Au chains

We calculate the conductance as a function of temperature $G(T)$ through Au monoatomic chains containing one Co atom as a magnetic impurity, and connected to two conducting leads with a 4-fold symmetry axis. Using the information derived from {\it ab initio} calculations, we construct an effective model \Heff that hybridizes a 3d$^7$ quadruplet at the Co site with two 3d$^8$ triplets through the hopping of 5d$_{xz}$ and 5d$_{yz}$ electrons of Au. The quadruplet is split by spin anisotropy due to spin-orbit coupling. Solving \Heff with the numerical renormalization group (NRG) % Wb: reverted my own change we find that at low temperatures $G(T)=a-b \sqrt{T}$ and the ground state impurity entropy is $\ln(2)/2$, a behavior similar to the two-channel Kondo model. Stretching the chain leads to a non Kondo phase, with the physics of the underscreened Kondo model at the quantum critical point.Comment: Accepted in Physical Review Letter

Unusual Kondo physics in a Co impurity atom embedded in noble-metal chains

We analyze the conduction bands of the one dimensional noble-metal chains that contain a Co magnetic impurity by means of ab initio calculations. We compare the results obtained for Cu and Ag pure chains, as well as O doped Cu, Ag and Au chains with those previously found for Au pure chains. We find similar results in the case of Cu and Au hosts, whereas for Ag chains a different behavior is obtained. Differences and similarities among the different systems are analyzed by comparing the electronic structure of the three noble-metal hosts. The d-orbitals of Cu chains at the Fermi level have the same symmetry as in the case of Au chains. These orbitals hybridize with the corresponding ones of the Co impurity, giving rise to the possibility of exhibiting a two-channel Kondo physics.Comment: Accepted in IEEE Trans. Magn. - April 201

Dzyaloshinskii-Moriya interaction and Hall effects in the skyrmion phase of MnFeGe alloys

We carry out density functional theory calculations which demonstrate that the electron dynamics in the skyrmion phase of Fe-rich Mn$_{1-x}$Fe$_x$Ge alloys is governed by Berry phase physics. We observe that the magnitude of the Dzyaloshinskii-Moriya interaction, directly related to the mixed space-momentum Berry phases, changes sign and magnitude with concentration $x$ in direct correlation with the data of Shibata {\it et al.}, Nature Nanotech. {\bf 8}, 723 (2013). The computed anomalous and topological Hall effects in FeGe are also in good agreement with available experiments. We further develop a simple tight-binding model able to explain these findings. Finally, we show that the adiabatic Berry phase picture is violated in the Mn-rich limit of the alloys.Comment: 5 page

Distinct magnetotransport and orbital fingerprints of chiral bobbers

While chiral magnetic skyrmions have been attracting significant attention in the past years, recently, a new type of a chiral particle emerging in thin films $-$ a chiral bobber $-$ has been theoretically predicted and experimentally observed. Here, based on theoretical arguments, we provide a clear pathway to utilizing chiral bobbers for the purposes of future spintronics by uncovering that these novel chiral states possess inherent transport fingerprints that allow for their unambiguous electrical detection in systems comprising several types of chiral states. We reveal that unique transport and orbital characteristics of bobbers root in the non-trivial magnetization distribution in the vicinity of the Bloch points, and demonstrate that tuning the details of the Bloch point topology can be used to drastically alter the emergent response properties of chiral bobbers to external fields, which bears great potential for engineering chiral dynamics and cognitive computing.Comment: Supplementary available upon reques

Crystal Hall and crystal magneto-optical effect in thin films of SrRuO3_3

Motivated by the recently observed topological Hall effect in ultra-thin films of SrRuO$_3$ (SRO) grown on SrTiO$_3$ (STO) [001] substrate, we investigate the magnetic ground state and anomalous Hall response of the SRO ultra-thin films by virtue of spin density functional theory (DFT). Our findings reveal that in the monolayer limit of an SRO film, a large energy splitting of Ru-$t_{2g}$ states stabilizes an anti-ferromagnetic (AFM) insulating magnetic ground state. For the AFM ground state, our Berry curvature calculations predict a large anomalous Hall response upon doping. From the systematic symmetry analysis, we uncover that the large anomalous Hall effect arises due to a combination of broken time-reversal and crystal symmetries caused by the arrangement of non-magnetic atoms (Sr and O) in the SRO monolayer. We identify the emergent Hall effect as a clear manifestation of the so-called crystal Hall effect in terminology of \v{S}mejkal et al. arXiv:1901.00445 (2019), and demonstrate that it persists at finite frequencies which is the manifestation of the crystal magneto-optical effect. Moreover, we find a colossal dependence of the AHE on the degree of crystal symmetry breaking also in ferromagnetic SRO films, which all together points to an alternative explanation of the emergence of the topological Hall effect observed in this type of systems.Comment: 8 pages, 5 figure

Laser-induced charge and spin photocurrents at BiAg2_2 surface: a first principles benchmark

Here, we report first principles calculations and analysis of laser-induced photocurrents at the surface of a prototype Rashba system. By referring to Keldysh non-equilibrium formalism combined with the Wannier interpolation scheme we perform first-principles electronic structure calculations of a prototype BiAg$_2$ surface alloy, which is a well-known material realization of the Rashba model. In addition to non-magnetic ground state situation we also study the case of in-plane magnetized BiAg$_2$. We calculate the laser-induced charge photocurrents for the ferromagnetic case and the laser-induced spin photocurrents for both the non-magnetic and the ferromagnetic cases. Our results confirm the emergence of very large in-plane photocurrents as predicted by the Rashba model. The resulting photocurrents satisfy all the symmetry restrictions with respect to the light helicity and the magnetization direction. We provide microscopic insights into the symmetry and magnitude of the computed currents based on the ab-initio multi-band electronic structure of the system, and scrutinize the importance of resonant two-band and three-band transitions for driven currents, thereby establishing a benchmark picture of photocurrents at Rashba-like surfaces and interfaces. Our work contributes to the study of the role of the interfacial Rashba spin-orbit interaction as a mechanism for the generation of in-plane photocurrents, which are of great interest in the field of ultrafast and terahertz spintronics

Maximally Localized Wannier Functions within the FLAPW formalism

We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane wave method (FLAPW), suitable for bulk, film and one-dimensional geometries. The details of the implementation, as well as results for the metallic SrVO3, ferroelectric BaTiO3 grown on SrTiO3, covalently bonded graphene and a one-dimensional Pt-chain are given. We discuss the effect of spin-orbit coupling on the Wannier Functions for the cases of SrVO3 and platinum. The dependency of the WFs on the choice of the localized trial orbitals as well as the difference between the maximally localized and "first-guess" WFs are discussed. Our results on SrVO3 and BaTiO3, e.g. the ferroelectric polarization of BaTiO3, are compared to results published elsewhere and found to be in excellent agreement.Comment: 13 pages, 9 figures, accepted for publication in Phys. Rev.