Yugui Yao

First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe

We perform a first principles calculation of the anomalous Hall effect in ferromagnetic bcc Fe. Our theory identifies an intrinsic contribution to the anomalous Hall conductivity and relates it to the k-space Berry phase of occupied Bloch states. This dc conductivity has the same origin as the well-known magneto-optical effect, and our result accounts for experimental measurement on Fe crystals with no adjustable parameters.

Doping-dependent phase diagram of LaOMAs (M=V?Cu) and electron-type superconductivity near ferromagnetic instability

By first-principles calculations, we present a doping-dependent phase diagram of the LaOM As (M = V-Cu) family. It is characterized as a antiferromagnetic semiconductor around the LaOMnAs side and as a ferromagnetic metal around LaOCoAs. Both LaOFeAs and LaONiAs, where superconductivity were discovered, are located at the borderline of magnetic phases. An extensive Fermi surface analysis suggests that the observed superconductivity is of electron type in its origin. We discuss possible pairing mechanisms in the context of competing ferromagnetic phases found in this work and the ferromagnetic spin fluctuations. Copyright c EPLA, 2008

Topological Aspect and Quantum Magnetoresistance of beta-Ag2Te

To explain the unusual nonsaturating linear magnetoresistance observed in silver chalcogenides, the quantum scenario has been proposed based on the assumption of gapless linear energy spectrum. Here we show, by first principles calculations, that β-Ag2Te with distorted antifluorite structure is in fact a topological insulator with gapless Dirac-type surface states. The characteristic feature of this new binary topological insulator is the highly anisotropic Dirac cone, in contrast with known examples, such as Bi2Te3 and Bi2Se3. The Fermi velocity varies an order of magnitude by rotating the crystal axis.

Two-Dimensional Topological Insulator State and Topological Phase Transition in Bilayer Graphene

We show that gated bilayer graphene hosts a strong topological insulator (TI) phase in the presence of Rashba spin-orbit (SO) coupling. We find that gated bilayer graphene under preserved time-reversal symmetry is a quantum valley Hall insulator for small Rashba SO coupling λ(R), and transitions to a strong TI when λ(R)>√[U(2)+t(⊥)(2)], where U and t(⊥) are, respectively, the interlayer potential and tunneling energy. Different from a conventional quantum spin Hall state, the edge modes of our strong TI phase exhibit both spin and valley filtering, and thus share the properties of both quantum spin Hall and quantum valley Hall insulators. The strong TI phase remains robust in the presence of weak graphene intrinsic SO coupling.

Berry-phase effect in anomalous thermoelectric transport

We develop a theory of the Berry-phase effect in anomalous transport in ferromagnets driven by statistical forces such as the gradient of temperature or chemical potential. Here a charge Hall current arises from the Berry-phase correction to the orbital magnetization rather than from the anomalous velocity, which does not exist in the absence of a mechanical force. A finite-temperature formula for the orbital magnetization is derived, which enables us to provide an explicit expression for the off-diagonal thermoelectric conductivity, to establish the Mott relation between the anomalous Nernst and Hall effects, and to reaffirm the Onsager relations between reciprocal thermoelectric conductivities. A first-principles evaluation of our expression is carried out for the material CuCr(2)Se(4-x)Br(x), obtaining quantitative agreement with a recent experiment.

Linear Magnetization Dependence of the Intrinsic Anomalous Hall Effect

The anomalous Hall effect is investigated experimentally and theoretically for ferromagnetic thin films of Mn5Ge3. We have separated the intrinsic and extrinsic contributions to the experimental anomalous Hall effect and calculated the intrinsic anomalous Hall conductivity from the Berry curvature of the Bloch states using first-principles methods. The intrinsic anomalous Hall conductivity depends linearly on the magnetization, which can be understood from the long-wavelength fluctuations of the spin orientation at finite temperatures. The quantitative agreement between theory and experiment is remarkably good, not only near 0 K but also at finite temperatures, up to about approximately 240 K (0.8TC).

Sign Changes of Intrinsic Spin Hall Effect in Semiconductors and Simple Metals: First-Principles Calculations

First-principles calculations are applied to study spin Hall effect in semiconductors and simple metals. We found that intrinsic spin Hall conductivity (ISHC) in realistic materials shows rich sign changes, which may be used to distinguish the effect from the extrinsic one. The calculated ISHC in n-doped GaAs can be well compared with experiment, and it differs from the sign obtained from the extrinsic effect. On the other hand, the ISHC in W and Au, which shows opposite sign, respectively, is robust and not sensitive to the disorder.

Ab initio Calculation of the Intrinsic Spin Hall Effect in Semiconductors

Relativistic band theoretical calculations reveal that intrinsic spin Hall conductivity in hole-doped archetypical semiconductors Ge, GaAs, and AlAs is large [approximately 100(planck/e)(Omega cm)(-1)], showing the possibility of a spin Hall effect beyond the four-band Luttinger Hamiltonian. The calculated orbital-angular-momentum (orbital) Hall conductivity is one order of magnitude smaller, indicating no cancellation between the spin and orbital Hall effects in bulk semiconductors. Furthermore, it is found that the spin Hall effect can be strongly manipulated by strains, and that the ac spin Hall conductivity is large in pure as well as doped semiconductors.

Coherent wave-packet evolution in coupled bands

We develop a formalism for treating coherent wave-packet dynamics of charge and spin carriers in degenerate and nearly degenerate bands. We consider the two-band case carefully in view of spintronics applications, where transitions between spin-split bands often occur even for relatively weak electromagnetic fields. We demonstrate that much of the semiclassical formalism developed for the single-band case can be generalized to multiple bands, and examine the nontrivial non-Abelian corrections arising from the additional degree of freedom. Along with the center of mass motion in crystal momentum and real space, one must also take into account the probability amplitudes to characterize the dynamics between the bands. We derive the wave packet energy up to the first order gradient correction and obtain the equations of motion for the real- and k-space center of the wave packet, as well as for the probability amplitudes. These equations include the non-Abelian Berry curvature terms and a non-Abelian correction to the group velocity. As an example, we apply our formalism to describe coherent wave packet evolution under the action of an electric field, demonstrating that it leads to electrical separation of spins. A sizable separation will be observed, with a large degree of tunability, making this mechanism a practical method of generating a spin polarization. We then turn our attention to a magnetic field, where we recover Larmor precession, which cannot be obtained from a single-band point of view. In this case, the gradient energy correction can be regarded as due to a magnetic moment from the self-rotation of the wave packet, and we calculate its value for the light holes in the spherical four-band Luttinger model.

Spin-polarized and valley helical edge modes in graphene nanoribbons

We investigate the atomic diffraction of Bose-Einstein condensates in quantized light fields. Situations in which the light fields are in number states or coherent states are studied theoretically. Analytical derivation and numerical calculation are carried out to simulate the dynamics of the atomic motion. In the condition that atoms are scattered by light in the number states with imbalanced photon-number distribution, the atomic transitions between different momentum modes would sensitively depend on the transition order and the photon-number distribution. The number-state nature of the light fields modifies the period of atomic momentum oscillations and makes forward and backward atomic transitions unequal. For light fields in coherent states, whether or not the intensities of the light fields are balanced, the atomic diffraction is symmetric and independent of the transition order.