arXiv subjects

Guang-Yu Guo

Publications and source records attributed to Guang-Yu Guo.

At least 91 records · Page 5Linked to original sources

arXiv2015

Antiferromagnetism of Ni2NbBO6 with S = 1 dimer quasi-one-dimensional armchair chains

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|.

cond-mat.str-el↗

arXiv2014

Nonlinear Optical Properties of Transition Metal Dichalcogenide MX$_2$ (M = Mo, W; X = S, Se) Monolayers and Trilayers from First-principles Calculations

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 $χ^{(2)}$ 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 $χ^{(2)}$ 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 $χ^{(2)}$ 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.

cond-mat.mes-hall↗

arXiv2014

Gate-tunable Kondo resistivity and dephasing rate in graphene studied by numerical renormalization group calculations

We investigate the resistivity and dephasing rate in the Kondo regime due to magnetic impurities in graphene with different chemial potentials ($μ$). 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 [$μ> μ_c$ (critical value) $>0$] or mixed valency ($μ\approx μ_c$) or empty orbital ($μ< μ_c$) regime by a gate voltage, giving rise to characteristic features in resistivity and dephasing rate in each regime. Specifically, in the case of $μ< μ_c$, the shapes of the resistivity (dephasing rate) curves for different $μ$ 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 $μ> μ_c$, 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 ($μ\approx μ_c$), 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.

cond-mat.mes-hall↗

arXiv2013

Plasmonic excitations in quantum-sized sodium nanoparticles studied by time-dependent density functional calculations

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.

cond-mat.mes-hall↗

arXiv2013

Magneto-transport in copper-doped noncentrosymmetric BiTeI

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.

cond-mat.mtrl-sci↗

arXiv2013

Dispersion relation, propagation length and mode conversion of surface plasmon polaritons in silver double-nanowire systems

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.

cond-mat.mes-hall↗

arXiv2013

Metamaterial slab-based super-absorbers and perfect nanodetectors for single dipole sources

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.

cond-mat.mes-hall↗

arXiv2013

High spin polarization of the anomalous Hall current in Co-based Heusler compounds

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.

cond-mat.mtrl-sci↗

arXiv2012

Anomalous and spin Hall effects in hcp cobalt from GGA + U calculations

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) ($σ_{xy}^A$) 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 $σ_{xy}^A$ 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) ($σ^S$) 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.

cond-mat.str-el↗

arXiv2012

Effect of transport-induced charge inhomogeneity on point-contact Andreev reflection spectra at ferromagnet-superconductor interfaces

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.

cond-mat.mes-hall↗

arXiv2012

Coherent perfect nanoabsorbers based on negative refraction

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.

physics.optics↗

arXiv2011

Significant Role of DNA Backbone in Mediating the Transition Origin of Electronic Excitations of B-DNA - Implication from Long Range Corrected TDDFT and Quantified NTO Analysis

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.

physics.chem-ph↗

arXiv2011

Intrinsic anomalous Hall effect in nickel: An GGA+U study

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 ($σ_{xy}^H$) 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 $σ_{xy}^H$ 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 $σ_{xy}^H$ 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 $σ_{xy}^H$ 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 $σ_{xy}^H$ with the magnitude being in the range of $500\sim 1400$ $Ω^{-1}$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 $σ_{xy}^H$ between theory and experiment.

cond-mat.str-el↗

arXiv2011

The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems

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.

physics.chem-ph↗

arXiv2011

High Chern number quantum anomalous Hall phases in graphene ribbons with Haldane orbital coupling

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 $ν=+2$ ($ν=-2$) and the pseudo-quantum spin Hall state ($ν=0$) 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 $ν=+2$ and $ν=-2$. This intermediate phase is therefore either the hyper-chiral edge state of high Chern number $ν=+4$ or anti-hyper-chiral edge state of $ν=-4$ 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.

cond-mat.mes-hall↗

arXiv2010

Anomalous integer quantum Hall effect in AA-stacked bilayer graphene

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 $σ_{xy}$ and also longitudinal conductivity $σ_{xx}$ 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 $\barν=0$ plateau) and chirality for $|\barμ|<t$, where $\barν$ is the filling factor ($\barν=σ_{xy}h/e^{2}$), $\barμ$ is the chemical potential, and $t$ is the interlayer hopping energy, in striking contrast to the monlayer graphene (MLG) and AB-stacked BLG. We show that in the low-disorder and high-magnetic-field regime, $σ_{xx}\rightarrow0$ as long as the Fermi level is not close to a Dirac point, where $Γ$ denotes the Landau level broadening induced by disorder. Furthermore, when $σ_{xy}$ is plotted as a function of $\barμ$, a $\barν=0$ plateau appears across $\barμ=0$ and it would disappear if the magnetic field $B=πt^2/Neh\upsilon^2_F$, $N = 1, 2, 3,\cdot\cdot\cdot$. Finally, the disappearance of the zero-Hall conductivity plateau is always accompanied by the occurence of a $8e^2/h$-step at $\barμ=t$.

cond-mat.mes-hall↗

arXiv2010

Quantum Renormalization of the Spin Hall Effect

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.

cond-mat.mtrl-sci↗

arXiv2009

Tunneling conductance of graphene ferromagnet-insulator-superconductor junctions

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 $χ$. 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 $π/2$ in $χ$ exists between the $G-χ$ curves for $E_{ex}>E_F$ and $E_{ex}<E_F$. Finally, we find that the transitions between retro and specular Andreev reflections occur at $eV=|E_{F}-E_{ex}|$ and $eV=E_{ex}+E_{F}$, and hence the singular behavior of the conductance near these bias voltages results from the difference in transport properties between specular and retro Andreev reflections.

cond-mat.mes-hall↗