arXiv subjects

G. Y. Guo

Publications and source records attributed to G. Y. Guo.

At least 19 recordsLinked to original sources

arXiv2024

Gapped nodal planes drive a large topological Nernst effect in a chiral lattice antiferromagnet

The electronic structure of compensated antiferromagnets (CAF) has drawn attention for its ability to create large responses, reminiscent of ferromagnets and suitable for data storage and readout, despite (nearly) net-zero spontaneous magnetization. Many of the striking experimental signatures predicted for CAF, such as giant thermoelectric Nernst effects, are enhanced when two or more electronic bands are nearly degenerate in vicinity of the Fermi energy. Here, we use thermoelectric and electric transport experiments to study the electronic structure of the layered, chiral metal CoNb3S6 in its all-in-all-out CAF ground state and report near-degeneracies of electron bands at the upper and lower boundaries of the first Brillouin zone. Considering non-symmorphic spin-space group symmetries in the non-relativistic approximation for the ordered phase, these near-degeneracies are approximately protected by a lattice translation combined with spin rotation, and are vestiges of nodal planes enforced by a screw axis symmetry in the paramagnetic state. Hot spots of emergent, or fictitious, magnetic fields are formed at the slightly gapped nodal plane, generating the spontaneous Hall and Nernst effects in this CAF. Taking into account more than six hundred Wannier orbitals, our model quantitatively reproduces the observed spontaneous Nernst effect, emphasizes the role of proximate symmetries in the emergent responses of CAF, and demonstrates the promise of ab-initio search for functional responses in a wide class of materials with reconstructed unit cells due to spin or charge order.

cond-mat.mtrl-sci↗

arXiv2021

Picosecond creation of switchable optomagnets with giant photoinduced Kerr rotations in polar antiferromagnetic (Fe$_{1-x}$Zn$_{x}$)$_{2}$Mo$_{3}$O$_{8}$

On-demand spin orientation with long polarized lifetime and easily detectable signal is an ultimate goal for spintronics. However, there still exists a trade-off between controllability and stability of spin polarization, awaiting a significant breakthrough. Here, we demonstrate switchable optomagnet effects in (Fe$_{1-x}$Zn$_{x}$)$_{2}$Mo$_{3}$O$_{8}$, from which we can obtain tunable magnetization, spanning from -40$\%$ to 40$\%$ of a saturated magnetization that is created from zero magnetization in the antiferromagnetic state without magnetic fields. It is accomplishable via utilizing circularly-polarized laser pulses to excite spin-flip transitions in polar antiferromagnets that have no spin canting, traditionally hard to control without very strong magnetic fields. The spin controllability in (Fe$_{1-x}$Zn$_{x}$)$_{2}$Mo$_{3}$O$_{8}$ originates from its polar structure that breaks the crystal inversion symmetry, allowing distinct on-site $d$-$d$ transitions for selective spin flip. By chemical doping, we exploit the phase competition between antiferromagnetic and ferrimagnetic states to enhance and stabilize the optomagnet effects, which result in long-lived photoinduced Kerr rotations. The present study, creating switchable giant optomagnet effects in polar antiferromagnets, sketches a new blueprint for the function of antiferromagnetic spintronics.

cond-mat.mtrl-sci↗

arXiv2017

Hidden Antipolar Order Parameter and Entangled Neel-Type Charged Domain Walls in Hybrid Improper Ferroelectrics

Hybrid improper ferroelectricity (HIF) denotes a new class of polar instability by the mixture of two octahedral-distortion modes and can feature the coexistence of abundant head-to-head and tail-to-tail polar domains, of which the domain walls tend to be charged due to the respective screening charges with an opposite sign. However, no such coexisting carriers are available in the materials. Using group-theoretical, microscopic, and spectroscopic analyses, we established the existence of hidden antipolar order parameter in model HIF (Ca,Sr)3Ti2O7 by the condensation of a weak, previously unnoticed antipolar lattice instability, turning the order-parameter spaces to be multicomponent with the distinct polar-antipolar intertwining and accompanied formation of Neel-type twin-like antipolar domain walls (few nm) between the head-to-head and tail-to-tail domains. The finite-width Neel walls and correlated domain topology inherently lift the polar divergences between the domains, casting an emergent exemplification of charged domain-wall screening by an antipolar ingredient. Comparisons to topological defects in improper-ferroelectrics hexagonal manganites were discussed.

cond-mat.str-el↗

arXiv2017

Sodium layer chiral distribution and spin structure of Na$_2$Ni$_2$TeO$_6$ with a honeycomb network

The nature of Na ion distribution, diffusion path, and the spin structure of $P2$-type Na$_2$Ni$_2$TeO$_6$ with a Ni honeycomb network has been explored. The nuclear density distribution of Na ions reveals a 2D chiral pattern within Na layers without breaking the original 3D crystal symmetry, which has been achieved uniquely via an inverse Fourier transform (iFT)-assisted neutron diffraction technique. The Na diffusion pathway described by the calculated iso-surface of Na ion bond valence sum (BVS) map is found consistent to a chiral diffusion mechanism. The Na site occupancy and Ni$^{2+}$ spin ordering were examined in detail with the electron density mapping, neutron diffraction, magnetic susceptibility, specific heat, thermal conductivity and transport measurements. Signatures of both strong incommensurate (ICM) and weak commensurate (CM) antiferromagnetic (AFM) spin ordering were identified in the polycrystalline sample studied, and the CM-AFM spin ordering was confirmed by using a single crystal sample through the $k$-scan in the momentum space corresponding to the AFM peak of ($\frac{1}{2}$, 0, 1).

cond-mat.mtrl-sci↗

arXiv2016

Jahn-Teller distortion driven magnetic polarons in magnetite

The first known magnetic mineral, magnetite (Fe$_3$O$_4$), has unusual properties which have fascinated mankind for centuries; it undergoes the Verwey transition at $T_{\rm V}$ $\sim$120 K with an abrupt change in structure and electrical conductivity. The mechanism of the Verwey transition however remains contentious. Here we use resonant inelastic X-ray scattering (RIXS) over a wide temperature range across the Verwey transition to identify and separate out the magnetic excitations derived from nominal Fe$^{2+}$ and Fe$^{3+}$ states. Comparison of the RIXS results with crystal-field multiplet calculations shows that the spin-orbital $dd$ excitons of the Fe$^{2+}$ sites arise from a tetragonal Jahn-Teller active polaronic distortion of the Fe$^{2+}$O$_6$ octahedra. These low-energy excitations, which get weakened for temperatures above 350 K but persist at least up to 550 K, are distinct from optical excitations and best explained as magnetic polarons.

cond-mat.str-el↗

arXiv2016

Manipulation of polarization and spatial properties of light beams with chiral metafilms

Two-dimensional lattices of chiral nanoholes in a plasmonic film with lattice constants being slightly larger than light wavelength are proposed for effective control of polarization and spatial properties of light beams. Effective polarization conversion and strong circular dichroism in non-zero diffraction orders in these chiral metafilms are demonstrated by electromagnetic simulations. These interesting effects are found to result from interplay between radiation pattern of single chiral nanohole and diffraction pattern of the planar lattice, and can be manipulated by varying wavelength and polarization of incoming light as well as period of metastructure and refractive indexes of substrate and overlayer. Therefore, this work offers a novel paradigm for developing planar chiral metafilm-based optical devices with controllable polarization state, spatial orientation and intensity of outgoing light.

cond-mat.mes-hall↗

arXiv2015

Spin orbit coupling controlled spin pumping effect

Effective spin mixing conductance (ESMC) across the nonmagnetic metal (NM)/ferromagnet interface, spin Hall conductivity (SHC) and spin diffusion length (SDL) in the NM layer govern the functionality and performance of pure spin current devices with spin pumping technique. We show that all three parameters can be tuned significantly by the spin orbit coupling (SOC) strength of the NM layer in systems consisting of ferromagnetic insulating Y3Fe5O12 layer and metallic Pd1-xPtx layer. Surprisingly, the ESMC is observed to increase significantly with x changing from 0 to 1.0. The SHC in PdPt alloys, dominated by the intrinsic term, is enhanced notably with increasing x. Meanwhile, the SDL is found to decrease when Pd atoms are replaced by heavier Pt atoms, validating the SOC induced spin flip scattering model in polyvalent PdPt alloys. The capabilities of both spin current generation and spin charge conversion are largely heightened via the SOC. These findings highlight the multifold tuning effects of the SOC in developing the new generation of spintronic devices.

cond-mat.mtrl-sci↗

arXiv2014

π-Plasmon Dispersion in Free-Standing Graphene by Momentum-Resolved Electron Energy-Loss Spectroscopy

The π-plasmon dispersion in graphene was scrutinized by momentum(q)-resolved electron energy-loss spectroscopy with an improved q resolution and found to display the square root of q dispersion characteristic of the collective excitation of two-dimensional electron systems, in contrast with previous experimental and theoretical studies which reported a linear q dispersion. Our theoretical elaborations on the q-dependent spectra affirm this square root of q relation and further unveil an in-plane electronic anisotropy. The physical property of the π plasmon is thoroughly compared to that of the two-dimensional plasmon due to carriers of the Dirac fermions. A clear distinction between the π plasmon and the two-dimensional Dirac plasmon was demonstrated, clarifying the common notion on correlating the linearly-dispersed Dirac cones to the linear dispersion of the π plasmon previously reported.

cond-mat.str-el↗

arXiv2014

Anomalous Nernst and Hall effects in magnetized platinum and palladium

We study the anomalous Nernst effect (ANE) and anomalous Hall effect (AHE) in proximity-induced ferromagnetic palladium and platinum which is widely used in spintronics, within the Berry phase formalism based on the relativistic band structure calculations. We find that both the anomalous Hall ($σ_{xy}^A$) and Nernst ($α_{xy}^A$) conductivities can be related to the spin Hall conductivity ($σ_{xy}^S$) and band exchange-splitting ($Δ_{ex}$) by relations $σ_{xy}^A =Δ_{ex}\frac{e}{\hbar}σ_{xy}^S(E_F)'$ and $α_{xy}^A = -\frac{π^2}{3}\frac{k_B^2TΔ_{ex}}{\hbar}σ_{xy}^s(μ)"$, respectively. In particular, these relations would predict that the $σ_{xy}^A$ in the magnetized Pt (Pd) would be positive (negative) since the $σ_{xy}^S(E_F)'$ is positive (negative). Furthermore, both $σ_{xy}^A$ and $α_{xy}^A$ are approximately proportional to the induced spin magnetic moment ($m_s$) because the $Δ_{ex}$ is a linear function of $m_s$. Using the reported $m_s$ in the magnetized Pt and Pd, we predict that the intrinsic anomalous Nernst conductivity (ANC) in the magnetic platinum and palladium would be gigantic, being up to ten times larger than, e.g., iron, while the intrinsic anomalous Hall conductivity (AHC) would also be significant.

cond-mat.mtrl-sci↗

arXiv2012

Chemical Composition Tuning of the Anomalous Hall Effect in Isoelectronic L10 FePd1-xPtx Alloy Films

The anomalous Hall effect (AHE) in L10 FePd1-xPtx alloy films is studied both experimentally and theoretically. We find that the intrinsic contribution (?sigma^int_AH) to the AHE can be significantly increased whereas the extrinsic side-jump contribution (sigma^?sj_AH) can be continuously reduced from being slightly larger than sigma^?int_AH in L10 FePd to being much smaller than sigma^?int_AH in L10 FePt, by increasing the Pt composition x. We show that this chemical composition tuning of the intrinsic contribution is afforded by the stronger spin-orbit coupling strength on the Pd/Pt site when the lighter Pd atoms are replaced by the heavier Pt atoms. Our results provide a means of manipulating the competing AHE mechanisms in ferromagnetic alloys for fuller understanding the AHE and also for technological applications of ferromagnetic alloys.

cond-mat.mtrl-sci↗

arXiv2011

Excitonic effects in the optical properties of SiC sheet and nanotubes

The quasiparticle band structure and optical properties of single-walled zigzag and armchair SiC nanotubes (SiC-NTs) as well as single SiC sheet are investigated by ab initio many-body calculations using the GW and the GW plus Bethe-Salpeter equation (GW+BSE) approaches, respectively. Significant GW quasiparticle corrections of more than 1.0 eV to the Kohn-Sham band gaps from the local density approximation (LDA) calculations are found. The GW self-energy corrections transform the SiC sheet from a indirect LDA band gap to a direct band gap material. Furthermore, the quasiparticle band gaps of SiC-NTs with different chiralities behave very differently as a function of tube diameter, and this can be attributed to the difference in the curvature-induced orbital rehybridization between the different chiral nanotubes. The calculated optical absorption spectra are dominated by discrete exciton peaks due to exciton states with large binding energy up to 2.0 eV in the SiC sheet and SiC-NTs. The formation of strongly bound excitons is attributed to the enhanced electron-hole interaction in these low dimensional systems. Remarkably, the excited electron amplitude of the exciton wavefunction is found to peak on the Si atoms near the hole position (which is on the C site) in the zigzag SiC-NTs, indicating a charge transfer from an anion (hole) to its neighboring cations by photoexcitation. In contrast, this pronounced peak structure disappear in the exciton wavefunction in the armchair SiC-NTs. Furthermore, in the armchair SiC-NTs, the bound exciton wavefunctions are more localized and also strongly cylindrically asymmetric.

cond-mat.mes-hall↗

arXiv2011

Magnetic anisotropy and spin-spiral wave in V, Cr and Mn atomic chains on Cu(001) surface: First principles calculations

Recent ab intio studies of the magnetic properties of all 3d transition metal(TM) freestanding atomic chains predicted that these nanowires could have a giant magnetic anisotropy energy (MAE) and might support a spin-spiral structure, thereby suggesting that these nanowires would have technological applicationsin, e.g., high density magnetic data storages. In order to investigate how the substrates may affect the magnetic properties of the nanowires, here we systematically study the V, Cr and Mn linear atomic chains on the Cu(001) surface based on the density functional theory with the generalized gradient approximation. We find that V, Cr, and Mn linear chains on the Cu(001) surface still have a stable or metastable ferromagnetic state. However, the ferromagnetic state is unstable against formation of a noncollinear spin-spiral structure in the Mn linear chains and also the V linear chain on the atop sites on the Cu(001) surface, due to the frustrated magnetic interactions in these systems. Nonetheless, the presence of the Cu(001) substrate does destabilize the spin-spiral state already present in the freestanding V linear chain and stabilizes the ferromagnetic state in the V linear chain on the hollow sites on Cu(001). When spin-orbit coupling (SOC) is included, the spin magnetic moments remain almost unchanged, due to the weakness of SOC in 3d TM chains. Furthermore, both the orbital magnetic moments and MAEs for the V, Cr and Mn are small, in comparison with both the corresponding freestanding nanowires and also the Fe, Co and Ni linear chains on the Cu (001) surface.

cond-mat.mes-hall↗

arXiv2011

An {\it ab initio} study of the magnetic and electronic properties of Fe, Co, and Ni nanowires on Cu(001) surface

Magnetism at the nanoscale has been a very active research area in the past decades, because of its novel fundamental physics and exciting potential applications. We have recently performed an {\it ab intio} study of the structural, electronic and magnetic properties of all 3$d$ transition metal (TM) freestanding atomic chains and found that Fe and Ni nanowires have a giant magnetic anisotropy energy (MAE), indicating that these nanowires would have applications in high density magnetic data storages. In this paper, we perform density functional calculations for the Fe, Co and Ni linear atomic chains on Cu(001) surface within the generalized gradient approximation, in order to investigate how the substrates would affect the magnetic properties of the nanowires. We find that Fe, Co and Ni linear chains on Cu(001) surface still have a stable or metastable ferromagnetic state. When spin-orbit coupling (SOC) is included, the spin magnetic moments remain almost unchanged, due to the weakness of SOC in 3$d$ TM chains, whilst significant orbital magnetic moments appear and also are direction-dependent. Finally, we find that the MAE for Fe, and Co remains large, i.e., being not much affected by the presence of Cu substrate.

cond-mat.mes-hall↗

arXiv2011

{\it Ab initio} studies of spin-spiral waves and exchange interactions in 3{\it d} transition metal atomic chains

The total energy of the transverse spin-spiral wave as a function of the wave vector for all 3$d$ transition metal atomic chains has been calculated within {\it ab initio} density functional theory with generalized gradient approximation. It is predicted that at the equilibrium bond length, the V, Mn, and Fe chains have a stable spin spiral structure, whilst the magnetic ground state of the Cr, Co and Ni chains remains to be collinear. Furthermore, all the exchange interaction parameters of the 3$d$ transition metal chains are evaluated by using the calculated energy dispersion relations of the spin-spiral waves. Interestingly, it is found that the magnetic couplings in the V, Mn and Cr chains are frustrated (i.e., the second near neighbor exchange interaction is antiferromagnetic), and this leads to the formation of the stable spin-spiral structure in these chains. The spin-wave stiffness constant of these 3$d$ metal chains is also evaluated and is found to be smaller than its counterpart in bulk and monolayer systems. The upper limit (in the order of 100 Kelvins) of the possible magnetic phase transition temperature in these atomic chains is also estimated within the mean field approximation. The electronic band structure of the spin-spiral structures have also been calculated. It is hoped that the interesting findings here of the stable spin-spiral structure and frustrated magnetic interaction in the 3$d$ transition metal chains would stimulate further theoretical and experimental research in this field.

cond-mat.mtrl-sci↗

arXiv2010

Surface-assisted Spin Hall Effect in Au Films with Pt Impurities

We show, both experimentally and theoretically, a novel route to obtain giant room temperature spin Hall effect due to surface-assisted skew scattering. In the experiment, we report the spin Hall effect in Pt-doped Au films with different thicknesses $t_N$. The giant spin Hall angle $γ_S$ = $0.12 \pm 0.04$ is obtained for $t_N$ = 10 nm at room temperature, while it is much smaller for $t_N$ = 20 nm sample. Combined ab initio and quantum Monte Carlo calculations for the skew scattering due to a Pt impurity show $γ_S$ $\cong$ 0.1 on the Au (111) surface, while it is small in bulk Au. The quantum Monte Carlo results show that the spin-orbit interaction of the Pt impurity on the Au (111) surface is enhanced, because the Pt 5d levels are lifted to the Fermi level due to the valence fluctuation. In addition, there are two spin-orbit interaction channels on the Au (111) surface, while only one in bulk Au.

cond-mat.mtrl-sci↗

arXiv2010

Magnetic moment and magnetic anisotropy of linear and zigzag 4{\it d} and 5{\it d} transition metal nanowires: First-principles calculations

An extensive {\it ab initio} study of the physical properties of both linear and zigzag atomic chains of all 4$d$ and 5$d$ transition metals (TM) within the GGA by using the accurate PAW method, has been carried out. All the TM linear chains are found to be unstable against the corresponding zigzag structures. All the TM chains, except Nb, Ag and La, have a stable (or metastable) magnetic state in either the linear or zigzag or both structures. Magnetic states appear also in the sufficiently stretched Nb and La linear chains and in the largely compressed Y and La chains. The spin magnetic moments in the Mo, Tc, Ru, Rh, W, Re chains could be large ($\geq$1.0 $μ_B$/atom). Structural transformation from the linear to zigzag chains could suppress the magnetism already in the linear chain, induce the magnetism in the zigzag structure, and also cause a change of the magnetic state (ferromagnetic to antiferroamgetic or vice verse). The calculations including the spin-orbit coupling reveal that the orbital moments in the Zr, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir and Pt chains could be rather large ($\geq$0.1 $μ_B$/atom). Importantly, large magnetic anisotropy energy ($\geq$1.0 meV/atom) is found in most of the magnetic TM chains, suggesting that these nanowires could have fascinating applications in ultrahigh density magnetic memories and hard disks. In particular, giant magnetic anisotropy energy ($\geq$10.0 meV/atom) could appear in the Ru, Re, Rh, and Ir chains. Furthermore, the magnetic anisotropy energy in several elongated linear chains could be as large as 40.0 meV/atom. A spin-reorientation transition occurs in the Ru, Ir, Ta, Zr, La and Zr, Ru, La, Ta and Ir linear chains when they are elongated. Remarkably, all the 5$d$ as well as Tc and Pd chains show the colossal magnetic anisotropy (i.e., it is impossible to rotate magnetization into certain directions). Finally, the electronic band structure and density of states of the nanowires have also been calculated in order to understand the electronic origin of the large magnetic anisotropy and orbital magnetic moment as well as to estimate the conduction electron spin polarization.

cond-mat.mes-hall↗

arXiv2009

Ab initio calculation of intrinsic spin Hall conductivity of Pd and Au

An {\it ab initio} relativistic band structure calculation of spin Hall conductivity (SHC) ($σ_{xy}^z$) in Pd and Au metals has been performed. It is found that at low temperatures, intrinsic SHCs for Pd and Au are, respectively, $\sim 1400 (\hbar/e)(Ω{\rm cm})^{-1}$ and $\sim 400 (\hbar/e)(Ω{\rm cm})^{-1}$. The large SHC in Pd comes from the resonant contribution from the spin-orbit splitting of the doubly degenerated 4$d$ bands near the Fermi level at symmetry $Γ$ and X points, and the smaller SHC in Au is due to the broad free electron like 6$s6p$-bands. However, as the temperature increases, the SHC in Pd decreases monotonically and reduces to $\sim 330 (\hbar/e)(Ω{\rm cm})^{-1}$ at 300 K, while the SHC in Au increases steadily and reaches $\sim 750 (\hbar/e)(Ω{\rm cm})^{-1}$ at room temperature. This indicates that the gigantic spin Hall effect [$σ_{xy}^z \approx 10^5 (\hbar/e)(Ω{\rm cm})^{-1}$] observed recently in the Au/FePt system [T. Seki, {\it et al.}, Nature Materials {\bf 7}, 125 (2008)] is due to the extrinsic mechanisms such as the skew scattering by the impurities in Au.

cond-mat.mes-hall↗

arXiv2008

Second-harmonic generation and linear electro-optical coefficients of SiC polytypes and nanotubes

The second-order nonlinear optical susceptibility ($χ_{abc}^{(2)}$) and linear electro-optical coefficient ($r_{abc}$) of a large number of single-walled zigzag, armchair and chiral SiC nanotubes (SiC-NTs) as well as bulk SiC polytypes (2H-, 4H-, 6H- and 3C-SiC) and single graphitic SiC sheet have been calculated from first-principles. The calculations are based on density functional theory in the local density approximation and highly accurate full-potential projector augmented-wave method is used. Both the zigzag and chiral SiC-NTs are found to exhibit large second-order nonlinear optical behavior with the $χ_{abc}^{(2)}$ and $r_{abc}$ coefficients being up to ten-times larger than that of bulk SiC polytypes, and also being up to thirteen-times larger than the counterparts of the corresponding BN-NTs, indicating that SiC-NTs are promising materials for nonlinear optical and opto-electric applications. The prominant features in the spectra of $χ_{abc}^{(2)}(-2ω,ω,ω)$ of the SiC-NTs are correlated with the features in the linear optical dielectric function $ε(ω)$ in terms of single-photon and two-photon resonances.

cond-mat.mtrl-sci↗