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- ItemFrom Colossal to Zero: Controlling the Anomalous Hall Effect in Magnetic Heusler Compounds via Berry Curvature Design(College Park, MD : American Physical Society, 2018) Manna, K.; Muechler, L.; Kao, T.-H.; Stinshoff, R.; Zhang, Y.; Gooth, J.; Kumar, N.; Kreiner, G.; Koepernik, K.; Car, R.; Kübler, J.; Fecher, G.H.; Shekhar, C.; Sun, Y.; Felser, C.Since the discovery of the anomalous Hall effect (AHE), the anomalous Hall conductivity (AHC) has been thought to be zero when there is no net magnetization. However, the recently found relation between the intrinsic AHE and the Berry curvature predicts other possibilities, such as a large AHC in noncolinear antiferromagnets with no net magnetization but net Berry curvature. Vice versa, the AHE in principle could be tuned to zero, irrespective of a finite magnetization. Here, we experimentally investigate this possibility and demonstrate that the symmetry elements of Heusler magnets can be changed such that the Berry curvature and all the associated properties are switched while leaving the magnetization unaffected. This enables us to tune the AHC from 0 Ω-1 cm-1 up to 1600 Ω-1 cm-1 with an exceptionally high anomalous Hall angle up to 12%, while keeping the magnetization the same. Our study shows that the AHC can be controlled by selectively changing the Berry curvature distribution, independent of the magnetization.
- ItemTime-reversal symmetry breaking type-II Weyl state in YbMnBi2(London : Nature Publishing Group, 2019) Borisenko, S.; Evtushinsky, D.; Gibson, Q.; Yaresko, A.; Koepernik, K.; Kim, T.; Ali, M.; van den Brink, J.; Hoesch, M.; Fedorov, A.; Haubold, E.; Kushnirenko, Y.; Soldatov, I.; Schäfer, R.; Cava, R.J.Spectroscopic detection of Dirac and Weyl fermions in real materials is vital for both, promising applications and fundamental bridge between high-energy and condensed-matter physics. While the presence of Dirac and noncentrosymmetric Weyl fermions is well established in many materials, the magnetic Weyl semimetals still escape direct experimental detection. In order to find a time-reversal symmetry breaking Weyl state we design two materials and present here experimental and theoretical evidence of realization of such a state in one of them, YbMnBi2. We model the time-reversal symmetry breaking observed by magnetization and magneto-optical microscopy measurements by canted antiferromagnetism and find a number of Weyl points. Using angle-resolved photoemission, we directly observe two pairs of Weyl points connected by the Fermi arcs. Our results not only provide a fundamental link between the two areas of physics, but also demonstrate the practical way to design novel materials with exotic properties.
- ItemPressure-driven magnetic moment collapse in the ground state of MnO(Milton Park : Taylor & Francis, 2007) Kasinathan, Deepa; Koepernik, K.; Pickett, W.E.The zero temperature Mott transition region in antiferromagnetic, spin S = 5/2 MnO is probed using the correlated band theory LSDA + U method. The first transition encountered is an insulator-insulator volume collapse within the rocksalt structure that is characterized by an unexpected Hund's rule violating 'spin-flip' moment collapse. This spin-flip to S = 1/2 takes fullest advantage of the anisotropy of the Coulomb repulsion, allowing gain in the kinetic energy (which increases with decreasing volume) while retaining a sizable amount of the magnetic exchange energy. While transition pressures vary with the interaction strength, the spin-flip state is robust over a range of interaction strengths and for both B1 and B8 structures.
- ItemPrediction of first-order martensitic transitions in strained epitaxial films(Milton Park : Taylor & Francis, 2015) Schönecke, S.; Richter, M.; Koepernik, K.; Eschrig, H.Coherent epitaxial growth allows us to produce strained crystalline films with structures that are unstable in the bulk. Thereby, the overlayer lattice parameters in the interface plane, (a, b), determine theminimum-energy out-of-plane lattice parameter, cmin (a, b).We showbymeans of density-functional total energy calculations that this dependence can be discontinuous and predict related firstorder phase transitions in strained tetragonal films of the elements V, Nb, Ru, La, Os, and Ir. The abrupt change of cmin can be exploited to switch properties specific to the overlayer material. This is demonstrated for the example of the superconducting critical temperature of a vanadium film which we predict to jump by 20% at a discontinuity of cmin.
- ItemComprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response(London : Nature Publishing Group, 2020) Xu, Q.; Zhang, Y.; Koepernik, K.; Shi, W.; van den Brink, J.; Felser, C.; Sun, Y.First-principles calculations have recently been used to develop comprehensive databases of nonmagnetic topological materials that are protected by time-reversal or crystalline symmetry. However, owing to the low symmetry requirement of Weyl points, a symmetry-based approach to identifying topological states cannot be applied to Weyl semimetals (WSMs). To date, WSMs with Weyl points in arbitrary positions are absent from the well-known databases. In this work, we develop an efficient algorithm to search for Weyl points automatically and establish a database of nonmagnetic WSMs with Weyl points near the Fermi level based on the experimental non-centrosymmetric crystal structures in the Inorganic Crystal Structure Database (ICSD). In total, 46 Weyl semimetals were discovered to have nearly clean Fermi surfaces and Weyl points within 300 meV of the Fermi level. Nine of them are chiral structures which may exhibit the quantized circular photogalvanic effect. In addition, the nonlinear optical response is studied and the giant shift current is explored. Besides nonmagnetic WSMs, our powerful tools can also be used in the discovery of magnetic topological materials.