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Electromagnetic metamaterials are man-made structures that have novel properties such as a negative refraction index, not attainable in naturally occurring materials. Although negative index materials (NIMs) in microwave frequencies were demonstrated in 2001, it has remained challenging to design NIMs for optical frequencies especially those with both negative permittivity and negative permeability [known as left-handed metamaterials (LHMs)]. Here, by going beyond the traditional concept of the combination of artificial electronic and magnetic meta-atoms to design NIMs, we propose a novel LHM composed of an array of simple upright split-ring pairs working in the near infrared region. Our electromagnetic simulations reveal the underlying mechanism that the coupling of the two rings can stimulate simultaneously both the electric and magnetic resonances. The proposed structure has a highest refractive index of -2, a highest figure of merit of 21, good air-matched impedance and 180 nm double negative bandwidth, which excel the performances of many previous proposals. We also numerically demonstrate the negative refraction of this metamaterial in both the single-layer form and wedge-shaped lens.

In this paper, we study topological phases in a 2D photonic crystal with broken time ($\mathcal{T}$) and parity ($\mathcal{P}$) symmetries by performing calculations of band structures, Berry curvatures, Chern numbers, edge states and also numerical simulations of light propagation in the edge modes. Specifically, we consider a hexagonal lattice consisting of triangular gyromagnetic rods. Here the gyromagnetic material breaks $\mathcal{T}$ symmetry while the triangular rods breaks $\mathcal{P}$ symmetry. Interestingly, we find that the crystal could host quantum anomalous Hall (QAH) phases with different gap Chern numbers ($C_g$) including $|C_g| > 1$ as well as quantum valley Hall (QVH) phases with contrasting valley Chern numbers ($C_v$), depending on the orientation of the triangular rods. Furthermore, phase transitions among these topological phases, such as from QAH to QVH and vice versa, can be engineered by a simple rotation of the rods. Our band theoretical analyses reveal that the Dirac nodes at the $K$ and $K'$ valleys in the momentum space are produced and protected by the mirror symmetry ($m_y$) instead of the $\mathcal{P}$ symmetry, and they become gapped when either $\mathcal{T}$ or $m_y$ symmetry is broken, resulting in a QAH or QVH phase, respectively. Moreover, a high Chern number ($C_g = -2$) QAH phase is generated by gapping triply degenerate nodal points rather than pairs of Dirac points by breaking $\mathcal{T}$ symmetry. Our proposed photonic crystal thus provides a platform for investigating intriguing topological phenomena which may be challenging to realize in electronic systems, and also has promising potentials for device applications in photonics such as reflection-free one-way waveguides and topological photonic circuits.

In normal metals, the magnetic moment of impurity spins disappears below a characteristic Kondo temperature, TK, where coupling with the conduction-band electrons produces an entangled state that screens the local moment. In contrast, moments embedded in insulators remain unscreened at all temperatures. This raises the question about the fate of magnetic moments in intermediate, pseudogap systems, such as graphene. In these systems theory predicts a quantum phase-transition at a critical coupling strength which separates a local magnetic-moment phase from a Kondo screened phase. However, attempts to experimentally confirm these predictions and their intriguing consequences such as the ability to electrostatically control magnetic moments, have thus far been elusive. Here we report the observation of Kondo screening and the quantum phase-transition between screened and unscreened phases of vacancy magnetic-moments in graphene. Using scanning tunneling microscopy (STM), spectroscopy (STS) and numerical renormalization group (NRG) calculations, we identified Kondo screening by its spectroscopic signature and mapped the phase-transition as a function of coupling strength and chemical potential. We show that this transition makes it possible to turn the magnetic-moment on and off electrostatically through a gate voltage or mechanically through variations in local curvature., Comment: 12 pages, 4 figures, plus supplementary information

Noncollinear antiferromagnets have recently been attracting considerable interest partly due to recent surprising discoveries of the anomalous Hall effect (AHE) in them and partly because they have promising applications in antiferromagnetic spintronics. Here we study the anomalous Nernst effect (ANE), a phenomenon having the same origin as the AHE, and also the spin Nernst effect (SNE) as well as AHE and the spin Hall effect (SHE) in noncollinear antiferromagnetic Mn$_3X$ ($X$ = Sn, Ge, Ga) within the Berry phase formalism based on {\it ab initio} relativistic band structure calculations. For comparison, we also calculate the anomalous Nernst conductivity (ANC) and anomalous Hall conductivity (AHC) of ferromagnetic iron as well as the spin Nernst conductivity (SNC) of platinum metal. Remarkably, the calculated ANC at room temperature (300 K) for all three alloys is huge, being up to 5 times larger than that of iron. Moreover, the calculated SNC for Mn$_3$Sn and Mn$_3$Ga is also large, being as large as that of platinum. This suggests that these anitferromagnets would be useful materials for thermoelectronic devices and spin caloritronic devices. The calculated ANC of Mn$_3$Sn and iron are in reasonably good agreement with the very recent experiments. The calculated SNC of platinum also agrees with the very recent experiments in both sign and magnitude. The calculated thermoelectric and thermomagnetic properties are analyzed in terms of the band structures as well as the energy-dependent AHC, ANC, SNC and spin Hall conductivity via the Mott relations., Comment: Revised version with new Table II, new Figures 3-6, and the corrected ANC and SNC values

The helical edge states in a quantum spin Hall insulator are presumably protected by time- reversal symmetry. However, even in the presence of magnetic field which breaks time-reversal symmetry, the helical edge conduction can still exist, dubbed as pseudo quantum spin Hall effect. In this work, the effects of the magnetic fields on the pseudo quantum spin Hall effect and the phase transitions are studied. We show that an in-plane magnetic field drives a pseudo quantum spin Hall state to metallic state at a high field. Moreover, at a fixed in-plane magnetic field, an increasing out-of-plane magnetic field leads to a reentrance of pseudo quantum spin Hall state in an inverted InAs/GaSb quantum well. The edge state probability distribution and Chern numbers are calculated to verify that the reentrant states are topologically nontrivial. The origin of the reentrant behavior is attributed to the nonmonotonic bending of Landau levels and the Landau level mixing caused by the orbital effect induced by the in-plane magnetic field. The robustness to disorder is demonstrated by the numerically calculated quantized conductance for disordered nanowires within Landauer-B\"uttiker formalism.

Impurities and defects are ubiquitous in topological insulators (TIs) and thus understanding the effects of disorder on electronic transport is important. We calculate the distribution of the random conductance fluctuations $P(G)$ of disordered 2D TI wires modeled by the Bernevig-Hughes-Zhang (BHZ) Hamiltonian with realistic parameters. As we show, the disorder drives the TIs into different regimes: metal (M), quantum spin-Hall insulator (QSHI), and ordinary insulator (OI). By varying the disorder strength and Fermi energy, we calculate analytically and numerically $P(G)$ across the entire phase diagram. The conductance fluctuations follow the statistics of the unitary universality class $\beta=2$. At strong disorder and high energy, however, the size of the fluctutations $\delta G$ reaches the universal value of the orthogonal symmetry class ($\beta=1$). At the QSHI-M and QSHI-OI crossovers, the interplay between edge and bulk states plays a key role in the statistical properties of the conductance., Comment: 17 pages, 5 figures

MoS2 atomic layers have recently attracted much interest because of their two-dimensional structure as well as tunable optical, electrical, and mechanical properties for next generation electronic and electro-optical devices. Here we have achieved facile fabrication of MoS2 thin films on CdS nanowires by cation exchange in solution at room temperature and importantly observed their extraordinary magnetic properties. We establish the atomic structure of the MoS2/CdS heterostructure by taking atomic images of the MoS2/CdS interface as well as performing first-principles density functional geometry optimizations and STEM-ADF image simulations. Furthermore, our first principles density functional calculations for the MoS2/CdS heterostructure reveal that the magnetism in the MoS2/CdS heterostructure stems from the ferromagnetic MoS2 monolayer next to the MoS2/CdS interface. The ferromagnetism is attributed to the partial occupation of the Mo dx2-y2/dxy conduction band in the interfacial MoS2 monolayer caused by the mixed covalent-ionic bonding among the MoS2 and CdS monolayers near the MoS2/CdS interface. The present findings of the ferromagnetic MoS2 monolayer with large spin polarization at the MoS2-semiconductor interface suggest a new route for fabrication of the transition metal dichalcogenide-based magnetic semiconductor multilayers for applications in spintronic devices.

Extraordinary electronic phases can form in artificial oxide heterostructures, which will provide a fertile ground for new physics and also give rise to novel device functions. Based on a systematic first-principles density functional theory study of the magnetic and electronic properties of the (111) superlattices (ABO3)2/(AB'O3)10 of 4d and 5d transition metal perovskite (B = Ru, Rh, Ag, Re, Os, Ir, Au; AB'O3 = LaAlO3, SrTiO3), we demonstrate that due to quantum confinement, bilayers (LaBO3)2 (B = Ru, Re, Os) and (SrBO3)2 (B = Rh, Os, Ir) are ferromagnetic with ordering temperatures up to room temperature. In particular, bilayer (LaOsO3)2 is an exotic spin-polarized quantum anomalous Hall insulator, while the other ferromagnetic bilayers are metallic with large Hall conductances comparable to the conductance quantum. Furthermore, bilayers (LaRuO3)2 and (SrRhO3)2 are half-metallic, while bilayer (SrIrO3)2 exhibits peculiar colossal magnetic anisotropy. Our findings thus show that 4d and 5d metal perovskite (111) bilayers are a class of quasi-two-dimensional materials for exploring exotic quantum phases and also for advanced applications such as low-power nanoelectronics and oxide spintronics., Comment: This is almost the completely rewritten preprint of arXiv: 1512.08843 (2015) with significant new results as well as several new figures and one new table

Cadmium arsenide ($\rm Cd_3As_2$) is known for its inverted band structure and ultra-high electron mobility. It has been theoretically predicted and also confirmed by ARPES experiments to exhibit a 3D Dirac semimetal phase containing degenerate Weyl nodes. From magneto-transport measurements in high quality single crystals of $\rm Cd_3As_2$, a small effective mass $m^* \approx$ 0.05 $m_e$ is determined from the Shubnikov-de Haas (SdH) oscillations. In certain field orientations, we find a splitting of the SdH oscillation frequency in the FFT spectrum suggesting a possible lifting of the double degeneracy in accord with the helical spin texture at outer and inner Fermi surfaces with opposite chirality predicted by our \textit{ab initio} calculations. Strikingly, a large antisymmetric magnetoresistance with respect to the applied magnetic fields is uncovered over a wide temperature range in needle crystal of $\rm Cd_3As_2$ with its long axis along [112] crystal direction. It reveals a possible contribution of intrinsic anomalous velocity term in the transport equation resulting from a unique 3D Rashba-like spin splitted bands that can be obtained from band calculations with the inclusion of Cd antisite defects., Comment: 17 pages, 5 figures

We present single-crystal growth and magnetic property studies of tellurium-bridged copper spin-1/2 system Ba$_2$CuTeO$_6$. The spin-exchange interaction among copper spins via Cu-O-Te-O-Cu super-superexchange route leads to a novel two-leg spin ladder system. Spin susceptibility $\chi$(T) data indicates that the triclinic Ba$_2$CuTeO$_6$ undergoes a stepwise crossover for exchange couplings revealed by a broad maximum near T$_{max}$$\sim$75~K and an anisotropic cusp in $\frac{d\chi}{dT}$(T) to signify a three dimensional (3D) antiferromagnetic long-range ordering (LRO). The 3D LRO has been suggested from the anisotropic behavior of $\chi$(T) with strong c-axis spin anisotropy and the signature of spin flop transition from the isothermal magnetization below $T_N$. Analysis of magnetic heat capacity (Cm) at $T_N$~15 K indicates that most of the spin entropy (~92% ) has already been released above $T_N$, which supports the picture of consecutive spin entropy reduction upon cooling with Te-bridged two-leg spin ladder system with strong intraladder and interladder couplings. Theoretical DFT+U calculations have been performed to search for the ground state magnetic configuration and also to evaluate exchange coupling constants that support the magnetic model deduced from the combined spin susceptibility and crystal structure symmetry analysis., Comment: 29 pages, 8 figures, 3 tables

Quantum anomalous Hall (QAH) phase is a two-dimensional bulk ferromagnetic insulator with a nonzero Chern number in presence of spin-orbit coupling (SOC) but absence of applied magnetic fields. Associated metallic chiral edge states host dissipationless current transport in electronic devices. This intriguing QAH phase has recently been observed in magnetic impurity-doped topological insulators, {\it albeit}, at extremely low temperatures. Based on first-principles density functional calculations, here we predict that layered rhodium oxide K$_{0.5}$RhO$_2$ in noncoplanar chiral antiferromagnetic state is an unconventional three-dimensional QAH insulator with a large band gap and a Neel temperature of a few tens Kelvins. Furthermore, this unconventional QAH phase is revealed to be the exotic quantum topological Hall effect caused by nonzero scalar spin chirality due to the topological spin structure in the system and without the need of net magnetization and SOC., Comment: 5 pages, 4 figures

We do a search for topological insulators which are associated with ferromagnetic ordering and show anomalous quantum Hall effect, among transition metal oxide superlattices taking the parent compounds as LaAlO3 and SrTiO3. Among the various superlattices which are studied here, (LaAlO3)10/(LaOsO3)2 exhibits a ferromagnetic ground state with a topologically non-trivial energy gap when a spin-orbit interaction is turned on. The study of transverse conductivity shows that the system has quantized Hall conductivity inside the topological energy gap without applying any external magnetic field. The ferromagnetic order parameters and the ordering temperature (Tc) have been estimated by taking a simple Heisenberg model of ferromagnetism., Comment: 6 pages, 6 figures

Magneto-optical Kerr effect, normally found in magnetic materials with nonzero magnetization such as ferromagnets and ferrimagnets, has been known for more than a century. Here, using first-principles density functional theory, we demonstrate large magneto-optical Kerr effect in high temperature noncollinear antiferromagnets Mn$_{3}X$ ($X$ = Rh, Ir, or Pt), in contrast to usual wisdom. The calculated Kerr rotation angles are large, being comparable to that of transition metal magnets such as bcc Fe. The large Kerr rotation angles and ellipticities are found to originate from the lifting of the band double-degeneracy due to the absence of spatial symmetry in the Mn$_{3}X$ noncollinear antiferromagnets which together with the time-reversal symmetry would preserve the Kramers theorem. Our results indicate that Mn$_{3}X$ would provide a rare material platform for exploration of subtle magneto-optical phenomena in noncollinear magnetic materials without net magnetization.

In this paper, we perform a systematic {\it ab initio} study of two principal spin-related phenomena, namely, anomalous Hall effect and current spin polarization, in Co$_2$Fe-based Heusler compounds Co$_2$FeX (X = Al, Ga, In, Si, Ge, Sn) within the generalized gradient approximation (GGA). The accurate full-potential linearized augmented plane-wave method is used. We find that the spin-polarization of the longitudinal current ($P^L$) in Co$_2$FeX (X = Al, Ga, In, Al$_{0.5}$Si$_{0.5}$ and Sn) is $\sim$100 \% even though that of the electronic states at the Fermi level ($P^D$) is not. Further, the other compounds also have a high current spin polarization with $P^L > 85$ \%. This indicates that all the Co$_2$FeX compounds considered are promising for spin-transport devices. Interestingly, $P^D$ is negative in Co$_2$FeX (X = Si, Ge and Sn), differing in sign from the $P^L$ as well as that from the transport experiments. Secondly, the calculated anomalous Hall conductivities (AHCs) are moderate, being within 200 S/cm, and agree well with the available experiments on highly L2$_1$ ordered Co$_2$FeSi specimen although they differ significantly from the reported experiments on other compounds where the B2 antisite disorders were present. Surprisingly, the AHC in Co$_2$FeSi decreases and then changes sign when Si is replaced by Ge and finally by Sn. Third, the calculated total magnetic moments agree well with the corresponding experimental ones in all the studied compounds except Co$_2$FeSi where a difference of 0.3 $\mu_B$/f.u. exists. We also perform the GGA plus on-site Coulomb interaction $U$ calculations in the GGA+$U$ scheme. We find that including the $U$ affects the calculated total magnetic moment, spin polarization and AHC significantly, and in most cases, results in a disagreement with the available experimental results., Comment: arXiv admin note: text overlap with arXiv:1303.0509

Long range antiferromagnetic (AFM) ordering of Ni spins in Ni2NbBO6 has been studied with single crystal from spin susceptibility measurement and comparedwith the ab initio calculation results consistently. Below TN = 23.5 K, the S = 1 spins align along the a direction for edge-shared NiO6 octahedra which form crystallographic armchair chains along the b direction. The isothermal magnetization M(H) below TN shows spin-flop transition for magnetic field above 36 kOe along the a axis,which indicates the spin anisotropy is along the a direction. The electronic and magnetic structures of Ni2NbBO6 have also been explored theoretically using density functional theory with generalized gradient approximation plus on-site Coulomb interaction (U). These calculations support the experimentally observed antiferromagnetism of Ni2NbBO6. In particular, the long range AFM ordering below TN can be dissected into armchair chains which consists of S = 1 dimers of J2 = 2.43 meV with ferromagnetic (FM) intrachain and interchain couplings of size half |J2|., Comment: 6 pages, 8 figures

Due to the absence of interlayer coupling and inversion symmetry, transition metal dichalcogenide (MX$_2$) semiconductor monolayers exhibit novel properties that are distinctly different from their bulk crystals such as direct optical band gaps, large band spin splittings, spin-valley coupling, piezoelectric and nonlinear optical responses, and thus have promising applications in, e.g., opto-electronic and spintronic devices. Here we have performed a systematic first-principles study of the second-order nonlinear optical properties of MX$_2$ (M = Mo, W; X = S, Se) monolayers and trilayers within the density functional theory with the generalized gradient approximation plus scissors correction. We find that all the four MX$_2$ monolayers possess large second-order optical susceptibility $\chi^{(2)}$ in the optical frequency range and significant linear electro-optical coefficients in low frequency limit, thus indicating their potential applications in non-linear optical devices and electric optical switches. The $\chi^{(2)}$ spectra of the MX$_2$ trilayers are overall similar to the corresponding MX$_2$ monolayers, {\it albeit} with the magnitude reduced by roughly a factor of 3. The prominent features in the $\chi^{(2)}$ spectra of the MX$_2$ multilayers are analyzed in terms of the underlying band structures and optical dielectric function, and also compared with available experiments., Comment: references updated, new Figure 2, revised Figure 8 and text improved

We investigate the resistivity and dephasing rate in the Kondo regime due to magnetic impurities in graphene with different chemial potentials ($\mu$). The Kondo effect due to either carbon vacancies or magnetic adatoms in graphene is described by the single-orbital pseudo-gap asymmetric Anderson impurity model. We find that although the Anderson impurity model considered here is a mixed valence system, it can be drived into either the Kondo [$\mu > \mu_c$ (critical value) $>0$] or mixed valency ($\mu \approx \mu_c$) or empty orbital ($\mu < \mu_c$) regime by a gate voltage, giving rise to characteristic features in resistivity and dephasing rate in each regime. Specifically, in the case of $\mu < \mu_c$, the shapes of the resistivity (dephasing rate) curves for different $\mu$ are nearly identical. However, as temperature decreases, they start to increase to their maxima at a lower $T/T_K$ but more rapidly [as $(T_K/T)^{3/2}$] than in normal metals [here $T$ ($T_K$) denotes the (Kondo) temperature]. As $T$ further decreases, after reaching the maximum, the dephasing rate drops more quickly than in normal metals, behaving as $(T/T_K)^3$ instead of $(T/T_K)^2$. Furthermore, the resistivity has a distinct peak above the saturation value near $T_K$. In the case of $\mu > \mu_c$, in contrast, the resistivity curve has an additional broad shoulder above 10$T_K$ and the dephasing rate exhibits an interesting shoulder-peak shape. In the narrow boundary region ($\mu \approx \mu_c$), both the resistivity and dephasing rate curves are similar to the corresponding ones in normal metals. This explains the conventional Kondo like resistivity from recent experiments on graphene with defects. The resistivity and dephasing rate are analysized in terms of the calculated $T$-dependent spectral function, correlation self-energy and renormalized impurity level.

The plasmonic properties of sphere-like bcc Na nanoclusters ranging from Na$_{15}$ to Na$_{331}$ have been studied by real-time time-dependent local density approximation calculations. The optical absorption spectrum, density response function and static polarizability are evaluated. It is shown that the effect of the ionic background (ionic species and lattice) of the clusters accounts for the remaining discrepancy in the principal (surface plasmon) absorption peak energy between the experiments and previous calculations based on a jellium background model. The ionic background effect also pushes the critical cluster size where the maximum width of the principal peak occurs from Na$_{40}$ predicted by the previous jellium model calculations to Na$_{65}$. In the volume mode clusters (Na$_{27}$, Na$_{51}$, Na$_{65}$, Na$_{89}$ and Na$_{113}$) in which the density response function is dominated by an intense volume mode, a multiple absorption peak structure also appears next to the principal peak. In contrast, the surface mode clusters of greater size (Na$_{169}$, Na$_{229}$, Na$_{283}$ and Na$_{331}$) exhibit a smoother and narrower principal absorption peak because their surface plasmon energy is located well within that of the unperturbed electron-hole transitions, and their density responses already bear resemblance to that of classical Mie theory. Moreover, it is found that the volume plasmon that exist only in finite size particles, gives rise to the long absorption tail in the UV region. This volume plasmon manifests itself in the absorption spectrum even for clusters as large as Na$_{331}$ with an effective diameter of $\sim$3.0 nm.

BiTeI exhibits large Rashba spin splitting due to its noncentrosymmetric crystal structure. The study of chemical doping effect is important in order to either tune the Fermi level or refine the crystal quality. Here, we report the magneto-transport measurement in high quality BiTeI single crystals with different copper dopings. We found that a small amount of copper doping improves the crystal quality significantly, which is supported by the transport data showing higher Hall mobility and larger amplitude in Shubnikov-de Haas oscillation at low temperature. Two distinct frequencies in Shubnikov-de Haas oscillation were observed giving extremal Fermi surface areas of $A_{S} = 9.1 \times 10^{12}$ cm$^{-2}$ and $A_{L} = 3.47\times 10^{14}$ cm$^{-2}$ with corresponding cyclotron masses $m_S^*$ = 0.0353 $m_e$ and $m_L^*$ = 0.178 $m_e$, respectively. Those results are further compared with relativistic band structure calculations using three reported Te and I refined or calculated positions. Our analysis infers the crucial role of Bi-Te bond length in the observed large bulk Rashba-type spin splitting effect in BiTeI., Comment: 5 pages, 5 figures

We study the surface plasmon modes in a silver double-nanowire system by employing the eigenmode analysis approach based on the finite element method. Calculated dispersion relations, surface charge distributions, field patterns and propagation lengths of ten lowest energy plasmon modes in the system are presented. These ten modes are categorized into three groups because they are found to originate from the monopole-monopole, dipole-dipole and quadrupole-quadrupole hybridizations between the two wires, respectively. Interestingly, in addition to the well studied gap mode (mode 1), the other mode from group 1 which is a symmetrically coupled charge mode (mode 2) is found to have a larger group velocity and a longer propagation length than mode 1, suggesting mode 2 to be another potential signal transporter for plasmonic circuits. Scenarios to efficiently excite (inject) group 1 modes in the two-wire system and also to convert mode 2 (mode 1) to mode 1 (mode 2) are demonstrated by numerical simulations.

We propose to use double negative (DNG) metamaterial slabs to build effective super-absorbers and perfect nanodetectors for single divergent sources. We demonstrate by numerical simulations that an absorbing nanoparticle properly placed inside a DNG slab back-covered with a perfect electric conductor or perfect magnetic conductor mirror can absorb up to 100% radiation energy of a single dipole source placed outside the slab. Furthermore, we also show that even the simple DNG slab without any absorbing nanoparticle could be used as a perfect absorber for both plane and divergent beams. The proposed systems may focus the radiation in nanoscale and thus have applications in optical nanodevices for a variety of different purposes., Comment: Accepted for publication in Optics Express

Based on first principles density functional calculations of the intrinsic anomalous and spin Hall conductivities, we predict that the charge Hall current in Co-based full Heusler compounds Co$_2$XZ (X = Cr and Mn; Z = Al, Si, Ga, Ge, In and Sn) except Co$_2$CrGa would be almost fully spin-polarized even although Co$_2$MnAl, Co$_2$MnGa, Co$_2$MnIn and Co$_2$MnSn do not have a half-metallic band structure. Furthermore, the ratio of the associated spin current to the charge Hall current is slightly larger than 1.0. This suggests that these Co-based Heusler compounds, especially Co$_2$MnAl, Co$_2$MnGa and Co$_2$MnIn which are found to have large anomalous and spin Hall conductivities, might be called anomalous Hall half-metals and could have valuable applications in spintronics such as spin valves as well as magnetoresistive and spin-torque driven nanodevices. These interesting findings are discussed in terms of the calculated electronic band structures, magnetic moments and also anomalous and spin Hall conductivities as a function of the Fermi level., Comment: Accepted for publication in New Journal of Physics

We have calculated the intrinsic anomalous and spin Hall conductivities, spin and orbital magnetic moments and also spin polarization of Hall currentsin hexagonal cobalt within the density functional theory with the generalized gradient approximation (GGA) plus on-site Coulomb interaction (GGA+$U$). The accurate all-electron full-potential linearized augmented plane wave method is used. We find that the anomalous Hall conductivity (AHC) ($\sigma_{xy}^A$) and orbital magnetic moment ($m_o$) of cobalt with the magnetization being along the c-axis ($m//c$) calculated in the GGA+$U$ scheme with $U = 1.6$ eV and $J = 0.9$ eV agree rather well with the corresponding experimental values while, in contrast, the $\sigma_{xy}^A$ and $m_o$ from the GGA calculations are significantly smaller than the measured ones. This suggests that moderate $U = 1.6$ eV and $J = 0.9$ eV are appropriate for Co metals. The calculated AHC and spin Hall conductivity (SHC) ($\sigma^S$) are highly anisotropic, and the ratio of the Hall conductivity for $m//c$ to that for the magnetization being in-plane ($m//ab$) from the GGA+$U$ calculations, is $\sim$16.0 for the AHC and $\sim$6.0 for the SHC. For $m//c$, the spin-up and spin-down Hall currents are found to flow in the same direction. The magnitude of the calculated Hall current spin polarization ($P^H$) is large and $P^H = -0.61$. Remarkably, for $m//ab$, the spin-up and spin-down Hall currents are predicted to flow in the opposite directions. This indicates that the Hall current contains both spin-polarized charge current and pure spin current, resulting in the magnitude of the Hall current spin polarization ($P^H = -1.59$) being larger than 1.0.

We investigate the transport properties of a ferromagnet-superconductor interface within the framework of a modified three-dimensional Blonder-Tinkham-Klapwijk formalism. In particular, we propose that charge inhomogeneity forms via two unique transport mechanisms, namely, evanescent Andreev reflection and evanescent quasiparticle transmission. Furthermore, we take into account the influence of charge inhomogeneity on the interfacial barrier potential and calculate the conductance as a function of bias voltage. Point-contact Andreev reflection (PCAR) spectra often show dip structures, large zero-bias conductance enhancement, and additional zero-bias conductance peak. Our results indicate that transport-induced charge inhomogeneity could be a source of all these anomalous characteristics of the PCAR spectra., Comment: 9 pages, 6 figures

Based on both analytical dipole model analyses and numerical simulations, we propose a concept of coherent perfect nanoabsorbers (CPNAs) for divergent beams. This concept makes use of the properties of a slab with negative refraction and small losses. The proposed CPNA device would allow focusing radiation in nanoscale regions, and hence could be applied in optical nanodevices for such diverse purposes as reading the results of quantum computation which is based on single photon qubits., Comment: 11 pages 9 figures

We systematically investigate the possible complex transition origin of electronic excitations of giant molecular systems by using the recently proposed QNTO analysis [J.-H. Li, J.-D. Chai, G. Y. Guo and M. Hayashi, Chem. Phys. Lett., 2011, 514, 362.] combined with long-range corrected TDDFT calculations. Thymine (Thy) related excitations of biomolecule B-DNA are then studied as examples, where the model systems have been constructed extracting from the perfect or a X-ray crystal (PDB code 3BSE) B-DNA structure with at least one Thy included. In the first part, we consider the systems composed of a core molecular segment (e.g. Thy, di-Thy) and a surrounding physical/chemical environment of interest (e.g. backbone, adjacent stacking nucleobases) and examine how the excitation properties of the core vary in response to the environment. We find that the orbitals contributed from DNA backbone and surrounding nucleobases often participate in a transition of Thy-related excitations affecting their composition, absorption energy, and oscillator strength. In the second part, we take into account geometrically induced variation of the excitation properties of various B-DNA segments, e.g. di-Thy, dTpdT etc., obtained from different sources (ideal and 3BSE). It is found that the transition origin of several Thy-related excitations of these segments is sensitive to slight conformational variations, suggesting that DNA with thermal motions in cells may from time to time exhibit very different photo-induced physical and/or chemical processes., Comment: Main Text+Supplemental Material

The electronic structure and intrinsic anomalous Hall conductivity of nickel have been calculated based on the generalized gradient approximation (GGA) plus on-site Coulomb interaction (GGA+U) scheme. It is found that the intrinsic anomalous Hall conductivity ($\sigma_{xy}^H$) obtained from the GGA+U calculations with $U = 1.9$ eV and $J=1.2$ eV, is in nearly perfect agreement with that measured recently at low temperatures while, in contrast, the $\sigma_{xy}^H$ from the GGA calculations is about 100% larger than the measured one. This indicates that, as for the other spin-orbit interaction (SOI)-induced phenomena in 3$d$ itinerant magnets such as the orbital magnetic magnetization and magnetocrystalline anisotropy, the on-site electron-electron correlation, though moderate only, should be taken into account properly in order to get the correct anomalous Hall conductivity. The intrinsic $\sigma_{xy}^H$ and the number of valence electrons ($N_e$) have also been calculated as a function of the Fermi energy ($E_F$). A sign change is predicted at $E_F = -0.38$ eV ($N_e = 9.57$), and this explain qualitatively why the theoretical and experimental $\sigma_{xy}^H$ values for Fe and Co are positive. It is also predicted that fcc Ni$_{(1-x)}$Co(Fe,Cu)$_x$ alloys with $x$ being small, would also have the negative $\sigma_{xy}^H$ with the magnitude being in the range of $500\sim 1400$ $\Omega^{-1}$cm$^{-1}$. The most pronounced effect of including the on-site Coulomb interaction is that all the $d$-dominant bands are lowered in energy relative to the $E_F$ by about 0.3 eV, and consequently, the small minority spin X$_2$ hole pocket disappears. The presence of the small X$_2$ hole pocket in the GGA calculations is attributed to be responsible for the large discrepancy in the $\sigma_{xy}^H$ between theory and experiment., Comment: 7 pages, 3 figures; Accepted for publication in Physical Review B

We show that the origin of electronic transitions of molecular many-body systems can be revealed by a quantified natural transition orbitals (QNTO) analysis and the electronic excitations of the total system can be mapped onto a standard orbitals set of a reference system. We further illustrate QNTO on molecular systems by studying the origin of electronic transitions of DNA moiety, thymine and thymidine. This QNTO analysis also allows us to assess the performance of various functionals used in time-dependent density functional response theory., Comment: Main Text+Supplemental Material; G09 reference corrected

We investigate possible phase transitions among the different quantum anomalous Hall (QAH) phases in a zigzag graphene ribbon under the influence of the exchange field. The effective tight-binding Hamiltonian for graphene is made up of the hopping term, the Kane-Mele and Rashba spin-orbit couplings as well as the Haldane orbital term. We find that the variation of the exchange field results in bulk gap-closing phenomena and phase transitions occur in the graphene system. If the Haldane orbital coupling is absent, the phase transition between the chiral (anti-chiral) edge state $\nu=+2$ ($\nu=-2$) and the pseudo-quantum spin Hall state ($\nu=0$) takes place. Surprisingly, when the Haldane orbital coupling is taken into account, an intermediate QSH phase with two additional edge modes appears in between phases $\nu=+2$ and $\nu=-2$. This intermediate phase is therefore either the hyper-chiral edge state of high Chern number $\nu=+4$ or anti-hyper-chiral edge state of $\nu=-4$ when the direction of exchange field is reversed. We present the band structures, edge state wave functions and current distributions of the different QAH phases in the system. We also report the critical exchange field values for the QAH phase transitions., Comment: 4 figures

Recent experiments indicate that AA-stacked bilayer graphenes (BLG) could exist. Since the energy bands of the AA-stacked BLG are different from both the monolayer and AB-stacked bilayer graphenes, different integer quantum Hall effect in the AA-stacked graphene is expected. We have thus calculated the quantized Hall conductivity $\sigma_{xy}$ and also longitudinal conductivity $\sigma_{xx}$ of the AA-stacked BLG within the linear response Kubo formalism. Interestingly, we find that the AA-stacked BLG could exhibit both conventional insulating behavior (the $\bar{\nu}=0$ plateau) and chirality for $|\bar{\mu}|

By quantum Monte Carlo simulation of a realistic multiorbital Anderson impurity model, we study the spin-orbit interaction (SOI) of an Fe impurity in Au host metal. We show, for the first time, that the SOI is strongly renormalized by the quantum spin fluctuation. Based on this mechanism, we can explain why the gigantic spin Hall effect in Au with Fe impurities was observed in recent experiment, while it is not visible in the anomalous Hall effect. In addition, we show that the SOI is strongly renormalized by the Coulomb correlation U. Based on this picture, we can explain past discrepancies in the calculated orbital angular momenta for an Fe impurity in an Au host., Comment: 4 pages, 3 figures

We study the transport properties of a graphene ferromagnet-insulator superconductor (FIS) junction within the Blonder-Tinkham-Klapwijk formalism by solving spin-polarized Dirac-Bogoliubov-de-Gennes equation. We find that the retro and specular Andreev reflections in the graphene FIS junction are drastically modified in the presence of exchange interaction and that the spin-polarization ($P_T$) of tunneling current can be tuned from the positive to negative value by bias voltage ($V$). In the thin-barrier limit, the conductance $G$ of a graphene FIS junction oscillates as a function of barrier strength $\chi$. Both the amplitude and phase of the conductance oscillation varies with the exchange energy $E_{ex}$. For $E_{ex}E_{ex}>E_F$, the amplitude of oscillation increases with $E_{ex}$, where $E_{ex}^{c}=2E_{F}+U_{0}$ ($U_{0}$ is the applied electrostatic potential on the superconducting segment of the junction). For $E_{ex} > E_{ex}^{c}$, the amplitude of oscillation decreases with $E_{ex}$ again. Interestingly, a universal phase difference of $\pi/2$ in $\chi$ exists between the $G-\chi$ curves for $E_{ex}>E_F$ and $E_{ex}

We use linear response theory to study the transverse force generated by an external electric field and hence possible charge Hall effect in spin-orbit coupled systems. In addition to the Lorentz force that is parallel to the electric field, we find that the transverse force perpendicular to the applied electric field may not vanish in a system with an anisotropic energy dispersion. Surprisingly, in contrast to the previous results, the transverse force generated by the electric field does not depend on the spin current, but in general, it is related to the second derivative of energy dispersion only. Furthermore, we find that the transverse force does not vanish in the Rashba-Dresselhaus system. Therefore, the non-vanishing transverse force acts as a driving force and results in charge imbalance at the edges of the sample. The estimated ratio of the Hall voltage to the longitudinal voltage is $\sim 10^{-3}$. The disorder effect is also considered in the study of the Rashba-Dresselhaus system. We find that the transverse force vanishes in the presence of impurities in this system because the vertex correction and the anomalous velocity of the electron accidently cancel each other.

We study the linear and nonlinear optical properties of wurtzite GaN under c-axial stress field, using density functional theory calculations. The fully structural optimization at each c-axial strain was performed. The calculated dielectric functions show that tensile c-axial strain effectively improves the linear optical efficiency, especially for the band-edge transitions, and significantly increase the mobility of electrons in the conduction band. Second-order nonlinear optical susceptibilities show that the tensile c-axial strain will enhance the zero- and low-frequency nonlinear responses of GaN. The enhancement of the nonlinear optical property is explained by the reduction of the polarization of wurtzite GaN under tensile c-axial strains. Based on these findings, we propose a method for improving the electrical and optical properties of the crystal through imposing appropriate stress on the high symmetry crystalline directions.

We present first-principles calculations of AlGaN/GaN superlattice, clarifying the microscopic origin of the light emission and revealing the effect of local polarization within the quantum well. Profile of energy band and distributions of electrons and holes demonstrate the existence of a main active site in the well responsible for the main band-edge light emission. This site appears at the position where the local polarization becomes zero. With charge injection, the calculated optical spectra show that the broadening of the band gap at the active site leads to the blueshift of emission wavelength.

The enhanced spin Hall effect in Au metal due to the resonant skew scattering is studied with first-principles band structure calculations. Especially the gigantic spin Hall angle $\gamma_S \cong 0.1$ observed recently (T.Seki et al., Nature Materials {\bf 7}, 125 (2008)) is attributed to the orbital-dependent Kondo effect of Fe in the Au host metal, where the $t_{2g}$-orbitals are in the mixed-valence region while $e_g$-orbitals are in the Kondo limit. The enhanced spin-orbit interaction by the electron correlation in the $t_{2g}$-orbitals leads to the gigantic spin Hall effect. Impurities with 5d orbitals are also discussed.

We investigate torque and also conventionally defined spin-Hall currents in two-dimensional (2D) spin-orbit coupled systems of spin-1/2 particles within the linear response Kubo formalism. We obtain some interesting relations between the conventional and torque spin-Hall conductivities for the generic effective Hamiltonian $H_0=\epsilon_k^0+A(k)\sigma_x-B(k)\sigma_y$, where $A(k)=\eta^A_ik_i+\eta^A_{ij}k_ik_j+\eta^A_{ijl}k_ik_jk_l+...$, $B(k)=\eta^B_ik_i+\eta^B_{ij}k_ik_j+\eta^B_{ijl}k_ik_jk_l+...$, and $\eta$'s are the specific system-dependent coefficients. Specifically, we find that in the intrinsic case the magnitude of torque spin-Hall conductivity $\sigma^{\tau_z}_{xy}(0)$ is always twice larger than the conventional spin-Hall conductivity $\sigma^{s_z}_{xy}(0)$, and the two conductivities have the opposite signs, i.e., $\sigma^{\tau_z}_{xy}(0)=-2\sigma^{s_z}_{xy}(0)$. This universal relation also holds in the presence of an uniform in-plane magnetic field. We also find that if the energy dispersion is rotationally invariant, there exists a hyper-angular momentum $I_z = (k\times \partial\theta/\partial k)_z s_z + L_z$ which is conserved. Furthermore, the hyper-angular momentum current $<{1/2}\{I_z,v_x\}>$ vanishes, and this leads to a hyper selection rule for the conventional spin-Hall current., Comment: 10 pages, 5 figures

{\it Ab initio} calculations within density functional theory with generalized gradient approximation have been performed to study the effects of oxygen vacancies on the electronic structure and magnetism in undoped V$_2$O$_{5-x}$ ($0 < x < 0.5$). It is found that the introduction of oxygen vacancies would induce ferromagnetism in V$_2$O$_{5-x}$ with the magnetization being proportional to the O vacancy concentration $x$. The calculated electronic structure reveals that the valence electrons released by the introduction of oxygen vacancies would occupy mainly the neighboring V $d_{xy}$-dominant band which then becomes spin-polarized due to intra-atomic exchange interaction, thereby giving rise to the half-metallic ferromagnetism., Comment: To be published as a Letter in J. Phys. Soc. Japan