Searcharxiv⌕ Search

arXiv subjects

Guang-Yu Guo

Publications and source records attributed to Guang-Yu Guo.

At least 37 records · Page 2Linked to original sources

Large shift current via in-gap and charge-neutral exciton excitations in BN nanotubes and single BN layer

We perform {\it ab initio} many-body calculations to investigate the exciton shift current in small diameter zigzag BN nanotubes and also single BN sheet, using the GW plus Bethe-Salpeter equation (GW-BSE) method with the newly developed efficient algorithms. Our GW-BSE calculations reveal a giant in-gap peak in the shift current spectrum in all the studied BN systems due to the excitation of the A exciton. The peak value of the excitonic shift current is more than three times larger than that of the quasiparticle shift current, and is attributed to the gigantic enhancement of the optical dipole matrix element by the A exciton resonance. The effective exciton shift current conductivity is nearly ten times larger than the largest shift conductivity observed in ferroelectric semiconductors. Importantly, the direction of the shift current in the BN nanotubes is found to be independent of the tube chirality ($n,0$) (or diameter), contrary to the simple rule of $ sgn(J_\text{shift})=\text{mod}(n,3)$ predicted by previous model Hamiltonian studies. Finally, our {\it ab initio} calculations also show that the exciton excitation energies decrease significantly with the decreasing diameter due to the curvature-induced orbital rehybridization in small diameter zigzag BN nanotubes.

cond-mat.mes-hall↗

Nonlinear photoconductivities and quantum geometry of chiral multifold fermions

Chiral multifold fermions are quasi-particles that appear only in chiral crystals such as transition metal silicides in the cubic B20 structure (i.e., the CoSi family), and they may show exotic physical properties. Here we study the injection and shift photoconductivities and also the related geometrical quantities for several types of chiral multifold fermions, including spin-1/2 as well as pseudospin-1 and -3/2 fermions, dubbed as Kramers Weyl, triple point and Rarita-Schwinger-Weyl (RSW) fermions, respectively. We utilize the minimal symmorphic model to describe the triple point fermions (TPF). We also consider the more realistic model Hamiltonian for the CoSi family including both linear and quadratic terms. We find that circular injection currents are quantized as a result of the Chern numbers carried by the multifold fermions within the linear models. Surprisingly, we discover that in the TPF model, linear shift conductivities are proportional to the pseudo spin-orbit coupling and independent of photon frequency. In contrast, for the RSW and Kramer Weyl fermions, the linear shift conductivity is linearly proportional to photon frequency. The numerical results agree with the power-counting analysis for quadratic Hamiltonians. The frequency independence of the linear shift conductivity could be attributed to the strong resonant symplectic Christoffel symbols of the flat bands. Moreover, the calculated symplectic Christoffel symbols show significant peaks at the nodes, suggesting that the shift currents are due to the strong geometrical response near the topological nodes.

cond-mat.mes-hall↗

Giant Magneto-Optical Schäfer-Hubert Effect in Two-Dimensional van der Waals Antiferromagnets \textit{M}PS$_3$ (\textit{M}=Mn, Fe, Ni)

The recent discovery of long-range magnetic order in atomically thin films has triggered particular interest in two-dimensional (2D) van der Waals (vdW) magnetic materials. In this paper, we perform a systematic theoretical study of the magneto-optical Schäfer-Hubert effect (MOSHE) in 2D vdW antiferromagnetic \textit{M}PS$_3$ (\textit{M} = Mn, Fe, Ni) with multifold intralayer and interlayer magnetic orders. The formula for evaluating the MOSHE in 2D magnets is derived by considering the influence of a non-magnetic substrate. The MOSHE of monolayer and bilayer \textit{M}PS$_3$ are considerably large ($>2^{\circ}$), originating from the strong anisotropy of in-plane optical conductivity. The Schäfer-Hubert rotation angles are surprisingly insensitive to the orientations of the Néel vector, while the Schäfer-Hubert ellipticities are identified to be a good criterion to distinguish different interlayer magnetic orders. Our work establishes a theoretical framework for exploring novel 2D vdW magnets and facilitates the promising applications of the 2D \textit{M}PS$_3$ family in antiferromagnetic nanophotonic devices.

cond-mat.mtrl-sci↗

Hybrid topological photonic crystals

Photonic topological phases offering unprecedented manipulation of electromagnetic waves have attracted much research interest which, however, have been mostly restricted to a single band gap. Here, we report on the experimental discovery of hybrid topological photonic crystals which host simultaneously quantum anomalous Hall and valley Hall phases in different photonic band gaps. The underlying hybrid topological phase manifests itself in the edge responses as the coexistence of the chiral edge states and valley Hall edge states in different frequency ranges. We experimentally verify such an emergent phenomenon and show that such a feature enables novel multiplexing of photon transport in the edge channels. Our study reveals a situation with coexisting topology of distinct nature in a single photonic system that may enable frequency-dependent filtering and manipulation of topological edge photons.

cond-mat.mes-hall↗

Helicity-tunable spin Hall and spin Nernst effects in unconventional chiral fermion semimetals XY (X=Co, Rh; Y=Si, Ge)

Transition metal monosilicides CoSi, CoGe, RhSi and RhGe in the chiral cubic B20 structure have recently been found to host unconventional chiral fermions beyond spin-1/2 WFs, and also exhibit exotic physical phenomena such as long Fermi arc surface states, GME and quantized CPGE. Thus, exploring novel spin-related transports in these unconventional chiral fermion semimetals may open a new door for spintronics and spin caloritronics. In this paper, we study the intrinsic SHE and SNE in the CoSi family based on ab initio relativistic band structure calculations. First, we find that unlike nonchiral cubic metals, the CoSi family have two independent nonzero SHC (SNC) tensor elements, namely, $σ_{xy}^z$ and $σ_{xz}^y$ ($α_{xy}^z$ and $α_{xz}^y$) instead of one element. Furthermore, the SHC ($σ_{xy}^z$ and $σ_{xz}^y$) and helicity of the chiral structure are found to be correlated, thus enabling SHE detection of structural helicity and also chiral fermion chirality. Second, the intrinsic SHE and SNE in some of the CoSi family are large. In particular, the calculated SHC of RhGe is as large as -140 ($\hbar$/e)(S/cm). The calculated SNC of CoGe is also large, being -1.3 ($\hbar$/e)(A/m K) at room temperature. Due to their semimetallic nature with low electrical conductivity, these topological semimetals may have large spin Hall and spin Nernst angles, being comparable to that of Pt metal. The SHC and SNC of these compounds can also be increased by raising or lowering $μ$ to, e.g., the topological nodes, via either chemical doping or electrical gating. Our findings thus indicate that the CoSi family not only would provide a material platform for exploring novel spin-transports and exotic phenomena in unconventional chiral fermion semimetals but also could be promising materials for developing better spintronic and spin caloritronic devices.

cond-mat.mtrl-sci↗

Riemannian geometry of resonant optical responses

The geometry of quantum states is well-established as a basis for understanding the response of electronic systems to static electromagnetic fields, as exemplified by the theory of the quantum and anomalous Hall effects. However, it has been challenging to relate quantum geometry to resonant optical responses. The main obstacle is that optical transitions involve a pair of states, while existing geometrical properties are defined for a single state. As a result, a concrete geometric understanding of optical responses has so far been limited to two-level systems, where the Hilbert space is completely determined by a single state and its orthogonal complement. Here, we construct a general theory of Riemannian geometry for resonant optical processes by identifying transition dipole moment matrix elements as tangent vectors. This theory applies to arbitrarily high-order responses, suggesting that optical responses can generally be thought of as manifestations of the Riemannian geometry of quantum states. We use our theory to show that third-order photovoltaic Hall effects are related to the Riemann curvature tensor and demonstrate an experimentally accessible regime where they dominate the response.

cond-mat.mes-hall↗

Time-Reversal-Even Nonlinear Current Induced Spin Polarization

We propose a time-reversal-even spin generation in second order of electric fields, which dominates the current induced spin polarization in a wide class of centrosymmetric nonmagnetic materials, and leads to a novel nonlinear spin-orbit torque in magnets. We reveal a quantum origin of this effect from the momentum space dipole of the anomalous spin polarizability. First-principles calculations predict sizable spin generations in several nonmagnetic hcp metals, in monolayer TiTe$_{2}$, and in ferromagnetic monolayer MnSe$_{2}$, which can be detected in experiment. Our work opens up the broad vista of nonlinear spintronics in both nonmagnetic and magnetic systems.

cond-mat.mes-hall↗

Anisotropic spin Hall and spin Nernst effects in bismuth semimetal

Bismuth is an archetypal semimetal with gigantic spin-orbit coupling and it has been a major source material for the discovery of seminal phenomena in solid state physics for more than a century. In recent years, spin current transports in bismuth have also attracted considerable attention. In this paper, we theoretically study both spin Hall effect (SHE) and spin Nernst effect (SNE) in bismuth, based on relativistic band structure calculations. First, we find that there are three independent tensor elements of spin Hall conductivity (SHC) and spin Nernst conductivity (SNC), namely, $Z_{yx}^z$, $Z_{xz}^y$, and $Z_{zy}^x$. We calculate all the elements as a function of the Fermi energy. Second, we find that all SHC tensor elements are large, being $\sim$1000 ($\hbar$/e)(S/cm) and comparable to that of platinum. Furthermore, because of its low electrical conductivity, the corresponding spin Hall angles are gigantic, being $\sim$20%. Third, all the calculated SNC tensor elements are also pronounced, being comparable to that [$\sim$0.13 ($\hbar$/e)(A/m-K)] of gold, although they are several times smaller than platinum and $β$-Ta. Finally, in contrast to Pt and Au where $Z_{yx}^z = Z_{xz}^y = Z_{zy}^x$, the SHE and SNE in bismuth are strongly anisotropic, i.e., $Z_{yx}^z$, $Z_{xz}^y$ and $Z_{zy}^x$ differ significantly. Consequently, the Hall voltages due to the inverse SHE and SNE from the different conductivity elements could cancel each other and thus result in a small spin Hall angle if polycrystalline samples are used, which may explain why the measured spin Hall angles ranging from nearly 0 to 25% have been reported. We hope that these interesting findings would stimulate further spin current experiments on bismuth using highly oriented single crystal specimens.

cond-mat.mtrl-sci↗

Efficient hydrogen evolution reaction due to topological polarization

Materials carrying topological surface states (TSS) provide a fascinating platform for the hydrogen evolution reaction (HER). Based on systematic first-principles calculations for $A_3 B$ ($A$ = Ni, Pd, Pt; $B$ = Si, Ge, Sn), we propose that topological electric polarization characterized by the Zak phase can be crucial to designing efficient catalysts for the HER. For $A_3 B$, we show that the Zak phase takes a nontrivial value of $π$ in the whole (111) projected Brillouin zone, which causes quantized electric polarization charge at the surface. There, depending on the adsorption sites, the hydrogen (H) atom hybridizes with the TSS rather than with the bulk states. When the hybridization has an intermediate character between the covalent and ionic bond, the H states are localized in the energy spectrum, and the change in the Gibbs free energy ($ΔG$) due to the H adsorption becomes small. Namely, the interaction between the H states and the substrate becomes considerably weak, which is a highly favorable situation for the HER. Notably, we show that $ΔG$ for Pt$_3$Sn and Pd$_3$Sn are just -0.066 and -0.092 eV, respectively, which are almost half of the value of Pt.

cond-mat.mtrl-sci↗

Photovoltaic effect by soft phonon excitation

Photodetection is an indispensable function of optoelectronic devices in modern communication and sensing systems. Contrary to the near-infrared/visible regions, the fast and sensitive photodetectors operated at room temperature for the far-infrared/terahertz regions are not well developed despite a possibly vast range of applications. The bulk photovoltaic effect (BPVE) in single-phase noncentrosymmetric materials based on the shift current mechanism enables less-dissipative energy conversion endowed with instantaneous responsivity owing to the quantum-mechanical geometric phase of electronic states. Nevertheless, the small-band-gap material for the low-energy BPVE inevitably suffers from the thermal noise due to the intrinsically high conductivity. Here, we demonstrate the shift current induced by soft-phonon excitations without creation of electron-hole pairs in the archetypal ferroelectric BaTiO3 by using the terahertz light, whose energy scale is three orders of magnitude smaller than the electronic band gap. At and above room temperature, we observe appreciable photocurrents caused by the soft-phonon excitation as large as that for electronic excitation and their strong phonon-mode dependence. The observed phonon-driven BPVE can be well accounted for by the shift current model considering the electron-phonon coupling in the displacement-type ferroelectrics as supported by the first-principles calculation. Our findings establish the efficient quantum BPVE arising from low-energy elementary excitations, suggesting the novel principle for the high-performance terahertz photodetectors.

cond-mat.str-el↗

High temperature ideal Weyl semimetal phase and Chern insulator phase in ferromagnetic BaEuNiOsO6 and its (111) (BaEuNiOsO6)/(BaTiO3)10 superlattice

Weyl semimetals (WSMs) have recently stimulated intensive interest because they exhibit fascinating physical properties and also promise exciting technological applications. So far, however, the few conrmed magnetic WSMs generally have a large number of Weyl points either located away from the Fermi level (EF ) or shrouded by nontopological Fermi surface pockets. Based on first principles density functional theory calculations, we establish cubic double perovskite BaEuNiOsO6 to be a high Curie temperature (Tc) ferromagnetic WSM with magnetization along the [111] direction, just two pairs of Weyl points at the EF and Tc = 325 K. The strong ferromagnetism is attributed to the strong ferromagnetic Ni 3d-Eu 4f-Os 5d coupling induced by the substitution of half of Ba atoms with Eu atoms in double perovskite Ba2NiOsO6. Moreover, the momentum separation of one Weyl point pair is large, thus giving rise to not only a long (001) surface Fermi arc but also large anomalous Hall conductivity. Intriguingly, as a unique physical result of a ferromagnetic WSM, the (111) BaEuNiOsO6 monolayer superlattice (BaEuNiOsO6)/(BaTiO3)10, being its (111) quantum-well structure, is found to be a high temperature (Tc = 210 K) Chern insulator with a large band gap of 190 meV. Therefore, cubic double perovskite BaEuNiOsO6 will provide a superior high temperature material plotform for exploring fundamental physics of Weyl fermions and its (111) monolayer superlattices will offer a high temperature magnetic topological insulator for studying exotic quantum phenomena such as quantum anomalous Hall effect.

cond-mat.str-el↗

Possible Realization of Optical Quadratic and Dirac Points in Woodpile Photonic Crystals

The simulation of fermionic relativistic physics, e.g., Dirac and Weyl physics, has led to the discovery of many unprecedented phenomena in photonics, of which the optical-frequency realization is, however, still challenging. Here, surprisingly, we discover that the woodpile photonic crystals commonly used for optical frequency applications host exotic fermion-like relativistic degeneracies: a Dirac nodal line and a fourfold quadratic point, as protected by the nonsymmorphic crystalline symmetry. Deforming the woodpile photonic crystal leads to the emergence of type-II Dirac points from the fourfold quadratic point. Such type-II Dirac points can be detected by its anomalous refraction property which is manifested as a giant birefringence in a slab setup. Our findings provide a promising route towards 3D optical Dirac physics in all-dielectric photonic crystals.

physics.optics↗

Large magneto-optical effect and magnetic anisotropy energy in two-dimensional metallic ferromagnet Fe$_3$GeTe$_2$

Few layers Fe$_3$GeTe$_2$ is currently the only atomically thin ferromagnetic metal, and thus has drawn huge attention in the field of two-dimensional (2D) magnetism. In this paper, we perform a systematic first principle study on the electronic structure, magnetic anisotropy energy (MAE), and magneto-optical (MO) effects in monolayer (ML), bilayer (BL) and trilayer (TL) as well as bulk Fe$_3$GeTe$_2$. All the considered structures of Fe$_3$GeTe$_2$ are predicted to have large MAE of order $\sim$3.0 meV/f.u., being larger than reported 2D ferromagnetic semiconductors Cr$_2$Ge$_2$Te$_6$ and CrI$_3$ and also being comparable to that of FePt which has the largest MAE among the transition metal alloys. This large MAE thus stabilizes the long range ferromagnetic order down to atomically thin layers and also suggests promising applications of 2D Fe$_3$GeTe$_2$ in high density data storage. Furthermore, the calculated magneto-optical spectra show large magnetic circular dichroism, thus resulting in large MO Kerr rotation and Faraday rotation angles. In visible frequency range, Kerr rotation angles up to $\sim$1.0$^\circ$ for TL Fe$_3$GeTe$_2$ are found. Such values are larger than famous MO transition metal alloy MnBi. Also, large Faraday rotation angles are predicted for all considered Fe$_3$GeTe$_2$ structures. In particular, ML Fe$_3$GeTe$_2$ has a Faraday rotation angle of -156$^\circ$/$μm$, which is three times larger than famous MO oxide Bi$_3$Fe$_5$O$_{12}$. These important findings are analysed in terms of the calculated orbital-decomposed density of states and dipole selection rule derived from the group theory. Our findings thus suggest that few layers and bulk Fe$_3$GeTe$_2$ are promising MO materials and could be widely applied to nano MO devices in the future.

cond-mat.mtrl-sci↗

Strong bulk photovoltaic effect and second-harmonic generation in two-dimensional selenium and tellurium

Few-layer selenium and tellurium films have been recently prepared, and they provide a new platform to explore novel properties of two-dimensional (2D) elemental materials. In this work, we have performed a systematic first-principles study on the electronic, linear, and nonlinear optical (NLO) properties of atomically thin selenium and tellurium films within the density-functional theory with the generalized gradient approximation plus scissors correction using the band gaps from the relativistic hybrid Heyd-Scuseria-Ernzerhof functional calculations. Interestingly, we find that few-layer Se and Te possess large second-harmonic generation (SHG), linear electro-optic effect, and bulk photovoltaic effect. In particular, trilayer (TL) Te possesses large SHG coefficient, being more than 65 times larger than that of GaN, a widely used NLO material. Bilayer (BL) Te has huge static SHG coefficient, being more than 100 times larger than that of GaN. Furthermore, monolayer (ML) Se possesses large SHG coefficient. Moreover, we predict that TL Te exhibits strong bulk photovoltaic effect (BPVE), being greater than that of GeS, a polar system with the largest BPVE found so far. Although the shift current conductivities of bulk and 2D Se are comparable, the shift current conductivities of TL Te are five times larger than those of bulk Te. Finally, an analysis of the calculated electronic band structures indicates that the strong NLO responses of 2D Se and Te materials are primarily derived from their low-dimensional structures with high anisotropy, directional covalent bonding, lone-pair electrons, and relatively small band gaps. These findings provide a practical strategy to search for excellent NLO and BPVE materials.

physics.optics↗

Large bulk photovoltaic effect and second-harmonic generation in few-layer pentagonal semiconductors PdS$_2$ and PdSe$_2$

Recently, atomically thin PdSe$_2$ semiconductors with rare pentagonal Se-Pd-Se monolayers were synthesized and were also found to possess superior properties such as ultrahigh air stability, and high carrier mobility, thus offering a new family of two-dimensional (2D) materials for exploration of 2D semiconductor physics and for applications in advanced opto-electronic and nonlinear photonic devices. In this work, we systematically study the nonlinear optical (NLO) responses [namely, bulk photovoltaic effect (BPVE), second-harmonic generation (SHG) and linear electric-optic (LEO) effect] of noncentrosymmetric bilayer (BL) and four-layer (FL) PdS$_2$ and PdSe$_2$ by applying the first-principles density functional theory with the generalized gradient approximation plus scissors-correction. First of all, the shift current conductivity is in the order of 130 $μ$A/V$^2$, being very high compared to known BPVE materials. Similarly, their injection current susceptibilities are in the order of 100$\times$10$^8$A/V$^2$s, again being large. Secondly, the SHG coefficients ($χ^{(2)}$) of these materials are also large, being one order higher than that of the best-known few-layer group 6B transition metal dichalcogenides. For example, the maximum magnitude of $χ^{(2)}$ can reach 1.4$\times$10$^3$ pm/V for BL PdSe$_2$ at 1.9 eV and 1.2$\times$10$^3$ pm/V at 3.1 eV for BL PdS$_2$. Thirdly we find significant LEO coefficients for these structures in the low photon energy. All these indicate that 2D PdX$_2$ semiconductors will find promising NLO applications. Fourthly, we find that the large BPVE and SHG of the few-layer PdX$_2$ structures are due to strong intralayer directional covalent bonding and also 2D quantum confinement.

cond-mat.mtrl-sci↗

Electrically Controllable Crystal Chirality Magneto-Optical Effects in Collinear Antiferromagnets

The spin chirality, created by magnetic atoms, has been comprehensively understood to generate and control the magneto-optical effects. In comparison, the role of the crystal chirality that relates to nonmagnetic atoms has received much less attention. Here, we theoretically discover the crystal chirality magneto-optical (CCMO) effects, which depend on the chirality of crystal structures that originates from the rearrangement of nonmagnetic atoms. We show that the CCMO effects exist in many collinear antiferromagnets, such as RuO$_{2}$ and CoNb$_{3}$S$_{6}$, which has a local and global crystal chirality, respectively. The key character of the CCMO effects is the sign change if the crystal chirality reverses. The magnitudes of the CCMO spectra can be effectively manipulated by reorienting the Néel vector with the help of an external electric field, and the spectral integrals are found to be proportional to magnetocrystalline anisotropy energy.

cond-mat.mtrl-sci↗

Electronic structure, lattice dynamics and magnetism of new ThXAsN (X=Fe,Co,Ni) superconductors: A First Principles Study

In this work, we present a comparative first principles study of mechanical properties, electronic structure, phonon dispersion relation, electron-phonon coupling and magnetism in three isostructural superconductors, namely, ThFeAsN, ThCoAsN and ThNiAsN. Experimentally, ThFeAsN and ThNiAsN show superconducting properties, while ThCoAsN has not been synthesized. Our calculated elastic constants show that all these systems are mechanically stable. Significant differences in the electronic structures of these three compounds in terms of density of states, band structures and Fermi surfaces, are found. Our phonon calculations reveal that all the systems including ThCoAsN, are dynamically stable. Phonon dispersion relations indicate that the optical modes of all the three systems are almost the same while there are significant variations in the low frequency manifold consisting of mixed modes. The electron-phonon coupling constants and superconducting transition temperatures calculated based on the Eliashberg formalism, predict a rather high $T_c$ of 6.4 K for ThCoAsN and also a $T_c$ of 3.4 K for ThNiAsN which agrees well with the experimental value of 4.3 K. Nevertheless, we find a $T_c$ of 0.05 K for ThFeAsN, which is much smaller than the experimental $T_c$ of $\sim$30 K. However, a simple analysis considering the amplifying effects of spin density wave order and out-of-plane soft phonon modes suggests that the $T_c$ could be increased considerably to $\sim$10 K. Finally, we also discuss the effect of anion As height on the electronic structures and study possible magnetic states in these three compounds.

cond-mat.supr-con↗

Antiferromagnetism-induced second-order nonlinear optical responses of centrosymmetric bilayer CrI$_3$

Antiferromagnetism (AF) in AB'-stacked centrosymmetric bilayer (BL) CrI$_3$ breaks both spatial inversion ($P$) and time-reversal ($T$) symmetries but maintains the combined $PT$ symmetry, thus inducing novel second-order nonlinear optical (NLO) responses such as second-harmonic generation (SHG), linear electric-optic effect (LEO) and bulk photovoltaic effect (BPVE). In this work, we calculate AF-induced NLO responses of the BL CrI$_3$ based on the density functional theory with the generalized gradient approximation (GGA) plus onsite Coulomb correlation (U), i.e., the GGA+U method. Interestingly, we find that the magnetic SHG, LEO and photocurrent in the AF BL CrI$_3$ are huge, being comparable or even larger than that of the well-known nonmagnetic noncentrosymmetric semiconductors. For example, the calculated SHG coefficients are in the same order of magnitude as that of MoS$_2$ monolayer (ML), the most promising 2D material for NLO devices. The calculated LEO coefficients are almost three times larger than that of MoS$_2$ ML. The calculated NLO photocurrent in the CrI$_3$ BL is among the largest values predicted so far for the BPVE materials. On the other hand, unlike nonmagnetic semiconductors, the NLO responses in the AF BL CrI$_3$ are nonreciprocal and also switchable by rotating magnetization direction. Therefore, our interesting findings indicate that the AF BL CrI$_3$ will not only provide a valuable platform for exploring new physics of low-dimensional magnetism but also have promising applications in magnetic NLO and LEO devices such as frequency conversion, electro-optical switches, and light signal modulators as well as high energy conversion efficiency photovoltaic solar cells.

cond-mat.mes-hall↗