arXiv subjects

Guang-Yu Guo

Publications and source records attributed to Guang-Yu Guo.

At least 55 records · Page 3Linked to original sources

arXiv2020

Low-frequency divergence and quantum geometry of the bulk photovoltaic effect in topological semimetals

We study the low-frequency properties of the bulk photovoltaic effect in topological semimetals. The bulk photovoltaic effect is a nonlinear optical effect that generates DC photocurrents under uniform irradiation, allowed by noncentrosymmetry. It is a promising mechanism for a terahertz photodetection based on topological semimetals. Here, we systematically investigate the low-frequency behavior of the second-order optical conductivity in point-node semimetals. Through symmetry and power-counting analysis, we show that Dirac and Weyl points with tilted cones show the leading low-frequency divergence. In particular, we find new divergent behaviors of the conductivity of Dirac and Weyl points under circularly polarized light, where the conductivity scales as $ω^{-2}$ and $ω^{-1}$ near the gap-closing point in two and three dimensions, respectively. We provide a further perspective on the low-frequency bulk photovoltaic effect by revealing the complete quantum geometric meaning of the second-order optical conductivity tensor. The bulk photovoltaic effect has two origins, which are the transition of electron position and the transition of electron velocity during the optical excitation, and the resulting photocurrents are respectively called the shift current and the injection current. Based on an analysis of two-band models, we show that the injection current is controlled by the quantum metric and Berry curvature, whereas the shift current is governed by the Christoffel symbols near the gap-closing points in semimetals. Finally, for further demonstrations of our theory beyond simple two-band models, we perform first-principles calculations on magnetic Dirac semimetal MnGeO$_3$and Weyl semimetal PrGeAl. Our work brings out new insights into the structure of nonlinear optical responses as well as for the design of semimetal-based terahertz photodetectors.

cond-mat.mes-hall↗

arXiv2020

Localized surface electromagnetic waves in CrI$_3$-based magnetophotonic structures

Resulting from strong magnetic anisotropy two-dimensional ferromagnetism was recently shown to be stabilized in chromium triiodide, CrI$_3$, in the monolayer limit. While its properties remain largely unexplored, it provides a unique material-specific platform to unveil its electromagnetic properties associated with coupling of modes. Indeed, trigonal symmetry in the presence of out-of-plane magnetization results in a non-trivial structure of the conductivity tensor, including the off-diagonal terms. In this paper, we study the surface electromagnetic waves localized in a CrI$_3$-based structure using the results of {\it ab initio} calculations for the CrI$_3$ conductivity tensor. In particular, we provide an estimate for the critical angle corresponding to the surface plasmon polariton generation in the Kretschmann-Raether configuration by a detailed investigation of reflectance spectrum as well as the magnetic field distribution for different CrI$_3$ layer thicknesses. We also study the bilayer structure formed by two CrI$_3$ layers separated by a SiO$_2$ spacer and show that the surface plasmon resonance can be achieved at the interface between CrI$_3$ and air depending on the spacer thickness.

cond-mat.mtrl-sci↗

arXiv2020

A First Principle Study on Magneto-Optical Effects and Magnetism in Ferromagnetic Semiconductors Y$_3$Fe$_5$O$_{12}$ and Bi$_3$Fe$_5$O$_{12}$

The magneto-optical (MO) effects not only are a powerful probe of magnetism and electronic structure of magnetic solids but also have valuable applications in high-density data-storage technology. Yttrium iron garnet (Y$_3$Fe$_5$O$_{12}$) (YIG) and bismuth iron garnet (Bi$_3$Fe$_5$O$_{12}$) (BIG) are two widely used magnetic semiconductors with strong magneto-optical effects and have also attracted the attention for fundamental physics studies. In particular, YIG has been routinely used as a spin current injector. In this paper, we present a thorough theoretical investigation on magnetism, electronic, optical and MO properties of YIG and BIG, based on the density functional theory with the generalized gradient approximation plus onsite Coulomb repulsion. We find that both semiconductors exhibit large MO effects with their Kerr and Faraday rotation angles being comparable to that of best-known MO materials such as MnBi. Especially, the MO Kerr rotation angle for bulk BIG reaches -1.2$ ^{\circ}$ at photon energy $\sim2.4$ eV, and the MO Faraday rotation angle for BIG film reaches -74.6 $ ^{\circ}/μm$ at photon energy $\sim2.7$ eV. Furthermore, we also find that both valence and conduction bands across the MO band gap in BIG are purely spin-down states, i.e., BIG is a single spin semiconductor. These interesting findings suggest that the iron garnets will find valuable applications in semiconductor MO and spintronic nanodevices. The calculated optical conductivity spectra, MO Kerr and Faraday rotation angles agree well with the available experimental data. The main features in the optical and MO spectra of both systems are analyzed in terms of the calculated band structures especially by determining the band state symmetries and the main optical transitions at the $Γ$ point in the Brillouin zone.

cond-mat.mtrl-sci↗

arXiv2020

Tunable spin Hall and spin Nernst effects in Dirac line-node semimetals XCuYAs (X=Zr, Hf; Y=Si, Ge)

The quaternary arsenide compounds XCuYAs (X=Zr, Hf; Y= Si, Ge) belong to the vast family of the 1111-type quaternary compounds, which possess outstanding physical properties ranging from $p$-type transparent semiconductors to high-temperature Fe-based superconductors. In this paper, we study the electronic structure topology, spin Hall effect (SHE) and spin Nernst effect (SNE) in these compounds based on density functional theory calculations. First we find that the four considered compounds are Dirac semimetals with the nonsymmorphic symmetry-protected Dirac line nodes along the Brillouin zone boundary $A$-$M$ and $X$-$R$ and low density of states (DOS) near the Fermi level ($E_F$). Second, the intrinsic SHE and SNE in some of these considered compounds are found to be large. In particular, the calculated spin Hall conductivity (SHC) of HfCuGeAs is as large as -514 ($\hbar$/e)(S/cm). The spin Nernst conductivity (SNC) of HfCuGeAs at room temperature is also large, being -0.73 ($\hbar$/e)(A/m-K). Moreover, both the magnitude and sign of the SHC and SNC in these compounds can be manipulated by varying either the applied electric field direction or spin current direction. The SHE and SNE in these compounds can also be enhanced by tuning the Fermi level via chemical doping or electric gating. Finally, a detailed analysis of the band-decomposed and $k$-resolved spin Berry curvatures reveals that these large SHC and SNC as well as their notable tunabilities originate largely from the presence of a large number of spin-orbit coupling-gapped Dirac points near the Fermi level as well as the gapless Dirac line-nodes, which give rise to large spin Berry curvatures. Our findings thus suggest that the four XCuYAs compounds not only provide a valuable platform for exploring the interplay between SHE, SNE and band topology but also have promising applications in spintronics and spin caloritronics.

cond-mat.mtrl-sci↗

arXiv2020

Higher-Order Weyl Semimetals

Higher-order topology yields intriguing multidimensional topological phenomena, while Weyl semimetals have unconventional properties such as chiral anomaly. However, so far, Weyl physics remain disconnected with higher-order topology. Here, we report the theoretical discovery of higher-order Weyl points and thereby the establishment of such an important connection. We demonstrate that higher-order Weyl points can emerge in chiral materials such as chiral tetragonal crystals as the intermediate phase between the conventional Weyl semimetal and 3D higher-order topological phases. Higher-order Weyl semimetals manifest themselves uniquely by exhibiting concurrent chiral Fermi-arc surface states, topological hinge states, and the momentum-dependent fractional hinge charge, revealing a novel class of higher-order topological phases.

cond-mat.mtrl-sci↗

arXiv2020

Pressure induced Lifshitz transition in ThFeAsN

In this paper, we present pressure dependent structural parameters and electronic structure of ThFeAsN superconductor. There are no anomalies in the structural parameters as well as elastic constants with hydrostatic pressure which is consistent with the experiments. We study the electronic structure of this compound at different external pressures in terms of density of states, band structure and Fermi surface. Density of states at the Fermi level, coming from Fe-d orbitals follows the same trend as that of the superconducting transition temperature (T$_c$) as a function of hydrostatic pressure. We also observe a pressure induced orbital selective Lifshitz transition in ThFeAsN compound which is quite different from the Lifshitz transitions observed in the other families of Fe-based superconductors. Fermi surfaces of ThFeAsN specially hole like Fermi surfaces at $Γ$ point are altered significantly with pressure. This modification of Fermi surface topology with pressure seems to play the major role in the reduction of T$_c$ with pressure in ThFeAsN superconductor. Spin-orbit coupling does not affect the Lifshitz transition but it modifies the energy ordering of bands near $Γ$ point at higher pressure.

cond-mat.supr-con↗

arXiv2020

First-Principles Studies of Second-Order Nonlinear Optical Properties of Organic-Inorganic Hybrid Halide Perovskites

Organic-inorganic hybrid halide perovskites have ignited tremendous interests for photovoltaic applications. However, their nonlinear optical response has not been studied although many of these structures lack the centrosymmetry and exhibit ferroelectricity. In this work, we employ our developed large-scale parallel, first-principles simulation tool (ArchNLO) to explore second-order nonlinear optical properties of a typical family of organic-inorganic hybrid halide perovskites, CH3NH3MX3 (M= Ge, Sn, Pb; X=Cl, Br, I). We find that these hybrid perovskites exhibit second harmonic generation and linear electro-optic effect. The nonlinear optical effects are strongly influenced by the types and positions of cations/anions and corresponding band gaps. Particularly, the distorted cubic phase, which is essentially triclinic, of CH3NH3SnI3 shows significant second harmonic generation and electro-optic effect, which are comparable with those widely used materials, such as GaAs. These second-order optical properties of organic-inorganic hybrid halide perovskites and their low-temperature, solution-based fabrication pave the way for achieving and implementing nonlinear optical devices with low cost.

cond-mat.mtrl-sci↗

arXiv2020

Topological magneto-optical effects and their quantization in noncoplanar antiferromagnets

Reflecting the fundamental interactions of polarized light with magnetic matter, magneto-optical effects are well known since more than a century. The emergence of these phenomena is commonly attributed to the interplay between exchange splitting and spin-orbit coupling in the electronic structure of magnets. Using theoretical arguments, we demonstrate that topological magneto-optical effects can arise in noncoplanar antiferromagnets due to the finite scalar spin chirality, without any reference to exchange splitting or spin-orbit coupling. We propose spectral integrals of certain magneto-optical quantities that uncover the unique topological nature of the discovered effect. We also find that the Kerr and Faraday rotation angles can be quantized in insulating topological antiferromagnets in the low-frequency limit, owing to nontrivial global properties that manifest in quantum topological magneto-optical effects. Although the predicted topological and quantum topological magneto-optical effects are fundamentally distinct from conventional light-matter interactions, they can be measured by readily available experimental techniques.

cond-mat.mtrl-sci↗

arXiv2019

Dirac Nodal Line and Rashba Splitting Surface States in Nonsymmorphic ZrGeTe

Dirac semimetals (DSMs) are three dimensional analogue to graphene with symmety enforced bulk Dirac nodes. Among various DSMs, ZrSiS has been attracting more interests recently, due to its three dimensional Dirac nodal line protected by the nonsymmorphic symmetry. It actually belongs to a large family of isostructural compounds with unique quantum phenomenon. Here we present a comprehensive study of the first principle calculation, angle-resolved photoemission spectroscopy (ARPES) measurements, and scanning tunneling microscope (STM) experiments on ZrGeTe, a member of the ZrSiS family with stronger spin-orbit coupling (SOC). Our band structure calculation shows the existence of floating gapless surface states at $\bar{X}$ with Rashba splitted helical spin texture, which are confirmed by our ARPES measurements. We also perform quasiparticle scattering interference (QPI) imaging and find several q-vectors, with two Umklapp scattering vectors not observed in other family compounds. All the q-vectors can be identified with joint density of states (JDOS) simulation. Our results demonstrate the interesting electronic structure of ZrGeTe and might benefit the potential application by utilizing its exotic quantum states in the future.

cond-mat.mtrl-sci↗

arXiv2019

Tunable large spin Hall and spin Nernst effects in Dirac semimetals ZrXY (X=Si, Ge; Y=S, Se, Te)

The ZrSiS-type compounds are Dirac semimetals and have been attracting considerable interest in recent years due to their topological electronic properties and possible applications. In particular, gapped Dirac nodes can possess large spin Berry curvatures and thus give rise to large spin Hall effect (SHE) and spin Nernst effect (SNE), which may be used to generate pure spin current for spintronics and spin caloritronics without applied magnetic field or magnetic material. In this paper we study both SHE and SNE in ZrXY (X = Si, Ge; Y = S, Se, Te) based on \textit{ab initio} relativistic band structure calculations. Our theoretical calculations reveal that some of these compounds exhibit large intrinsic spin Hall conductivity (SHC) and spin Nernst conductivity (SNC). The calculated SHC of ZrSiTe is as large as -755 ($\hbar$/e)(S/cm). Since the electric conductivity of these Dirac semimetals are much smaller than that of platinum which has the largest intrinsic SHC of $\sim$2200 ($\hbar$/e)(S/cm), this indicates that they will have a larger spin Hall angle than that of platinum. Remarkably, we find that both the magnitude and sign of the SHE and SNE in these compounds can be significantly tuned by changing either the electric field direction or spin current direction and may also be optimized by slightly varying the Fermi level via chemical doping. Analysis of the calculated band- and $k$-resolved spin Berry curvatures show that the large SHE and SNE as well as their remarkable tunabilities originate from the presence of many slightly spin-orbit coupling-gapped Dirac nodal lines near the Fermi level in these Dirac semimetals. Our findings suggest that the ZrSiS-type compounds are promising candidates for spintronic and spin caloritronic devices, and will certainly stimulate further experiments on these Dirac semimetals.

cond-mat.mes-hall↗

arXiv2019

Photonic Chern insulators made of gyromagnetic hyperbolic metamaterials

Controlling light propagation using artificial photonic crystals and electromagnetic metamaterials is an important topic in the vibrant field of photonics. Notably, chiral edge states on the surface or at the interface of photonic Chern insulators can be used to make reflection-free waveguides. Here, by both theoretical analysis and electromagnetic simulations, we demonstrate that gyromagnetic hyperbolic metamaterials (GHM) are photonic Chern insulators with superior properties. As a novel mechanism, the simultaneous occurrence of the hyperbolic and gyromagnetic effects in these metamaterials is shown to open the large topological band gaps with gap Chern number of one. Importantly, unlike many other photonic Chern insulators, the GHM Chern insulators possess non-radiative chiral edge modes on their surfaces, and thus allow to fabricate unidirectional waveguides without cladding metals which generally incurr considerable Ohmic loss. Furthermore, the photonic edge states in the proposed Chern insulators are robust against disorder on a wide range of length scales, in strong contrast to crystalline topological insulators, and the light flow direction on the surface of the Chern insulators can be easily flipped by switching the direction of an applied magnetic field. Fascinatingly, we find that negative refraction of the topological surface wave occurs at the boundary between the GHMs with the opposite signs of gyromagnetic parameters. Finally, we show that compared with other photonic topological materials such as chiral hyperbolic materials, the present GHM Chern insulators can be much easier to fabricate.

cond-mat.mes-hall↗

arXiv2019

Large anomalous Nernst and spin Nernst effects in noncollinear antiferromagnets Mn$_3X$ ($X$ = Sn, Ge, Ga)

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.

cond-mat.mtrl-sci↗

arXiv2019

Anomalous ferromagnetism and magneto-optical Kerr effect in semiconducting double perovskite Ba2NiOsO6 and its (111) (Ba2NiOsO6)/(BaTiO3)10 superlattice

We carry out a first-principles investigation on magnetism, electronic structure, magneto-optical effects and topological property of newly grown cubic double perovskite Ba2NiOsO6 and its (111) (Ba2NiOsO6)/(BaTiO3)10 superlattice, based on the density functional theory with the generalized gradient approximation (GGA) plus onsite Couloumb interactions. Interestingly, we find that both structures are rare ferromagnetic (FM) semiconductors with estimated Curie temperatures of ~150 and 70 K, respectively. The calculated near-neighbor exchange coupling parameters reveal that the ferromagnetism is driven by exotic FM coupling between Ni and Os atoms, which is due to the FM superexchange interaction caused by the abnormally strong hybridization between the half-filled Nieg and unoccupied Os eg orbitals. The strong spin-orbit coupling (SOC) on the Os atom is found to not only open the semiconducting gap but also produce a large antiparallel orbital magnetic moment on the Os atom, thus reducing the total magnetization from 4.0 uB/f.u.,

cond-mat.str-el↗

arXiv2019

Band topology in classical waves: Wilson-loop approach to topological numbers and fragile topology

The rapid development of topological photonics and acoustics calls for accurate understanding of band topology in classical waves, which is not yet achieved in many situations. Here, we present the Wilson-loop approach for exact numerical calculation of the topological invariants for several photonic/sonic crystals. We demonstrate that these topological photonic/sonic crystals are topological crystalline insulators with fragile topology, a feature which has been ignored in previous studies. We further discuss the bulk-edge correspondence in these systems with emphasis on symmetry broken on the edges.

cond-mat.mes-hall↗

arXiv2019

Manipulating Anomalous Hall Antiferromagnets with Magnetic Fields

The symmetry considerations that imply a non-zero anomalous Hall effect (AHE) in certain non-collinear antiferromagnets also imply both non-zero orbital magnetization and a net spin magnetization. We have explicitly evaluated the orbital magnetizations of several anomalous Hall effect antiferromagnets and find that they tend to dominate over spin magnetizations, especially so when spin-orbit interactions are weak. Because of the greater relative importance of orbital magnetization the coupling between magnetic order and an external magnetic field is unusual. We explain how magnetic fields can be used to manipulate magnetic configurations in these systems, pointing in particular to the important role played by the response of orbital magnetization to the Zeeman-like spin exchange fields.

cond-mat.mes-hall↗

arXiv2019

Large Second-Harmonic Generation and Linear Electro-Optic Effect in Trigonal Selenium and Tellurium

Trigonal selenium and tellurium crystalize in helical chain-like structures and thus possess interesting properties such as current-induced spin polarization, gyrotropic effects and nonlinear optical responses. By performing systematic ab initio calculations based on density functional theory in the generalized gradient approximation plus scissors correction, we study their linear and nonlinear optical (NLO) properties. We find that the two materials exhibit significant second-harmonic generation (SHG) and linear electro-optic (LEO) effect. In particular, the SHG coefficients of tellurium are huge in the photon energy range of 0 ~ 3 eV, with the magnitudes of SHG(xxx) being as large as 3640 pm/V, which are about sixteen times larger than that of GaN, a widely used NLO material. On the other hand, trigonal selenium is found to possesses large LEO coefficients r(xxx,0) which are more than six times larger than that of GaN.Therefore, trigonal tellurium and selenium may find valuable applications in NLO and LEO devices such as frequency conversion, electro-optical switch and light signal modulator.The energy positions and shapes of the principal features in the calculated optical dielectric functions of both materials agree rather well with the available experimental ones, and are also analyzed in terms of the calculated band structures especially symmetries of the involved band states and dipole transition selection rules.

physics.comp-ph↗

arXiv2019

Spin-order dependent anomalous Hall effect and magneto-optical effect in noncollinear antiferromagnets Mn$_{3}X$N ($X$ = Ga, Zn, Ag, and Ni)

Noncollinear antiferromagnets (AFMs) have recently attracted a lot of attention owing to the potential emergence of exotic spin orders on geometrically frustrated lattices, which can be characterized by corresponding spin chiralities. By performing first-principles density functional calculations together with group-theory analysis and tight-binding modelling, here we systematically study the spin-order dependent anomalous Hall effect (AHE) and magneto-optical effect (MOE) in representative noncollinear AFMs Mn$_{3}X$N ($X$ = Ga, Zn, Ag, and Ni). The symmetry-related tensor shape of the intrinsic anomalous Hall conductivity (IAHC) for different spin orders is determined by analyzing the relevant magnetic point groups. We show that while only the ${xy}$ component of the IAHC tensor is nonzero for right-handed spin chirality, all other elements, $σ_{xy}$, $σ_{yz}$, and $σ_{zx}$, are nonvanishing for a state with left-handed spin chirality owing to lowering of the symmetry. Our tight-binding arguments reveal that the magnitude of IAHC relies on the details of the band structure and that $σ_{xy}$ is periodically modulated as the spin rotates in-plane. The IAHC obtained from first principles is found to be rather large, e.g., it amounts to 359 S/cm in Mn$_{3}$AgN. By extending our analysis to finite frequencies, we calculate the optical isotropy [$σ_{xx}(ω)\approxσ_{yy}(ω)\approxσ_{zz}(ω)$] and the magneto-optical anisotropy [$σ_{xy}(ω)\neqσ_{yz}(ω)\neqσ_{zx}(ω)$] of Mn$_{3}X$N. We argue that the spin-order dependent AHE and MOE are indispensable in detecting complex spin structures in noncollinear AFMs.

cond-mat.mtrl-sci↗

arXiv2019

Magnetism and Magneto-optical Effects in Bulk and Few-layer CrI$_3$: A Theoretical GGA + U Study

The latest discovery of ferromagnetism in atomically thin films of semiconductors Cr$_2$Ge$_2$Te$_6$ and CrI$_3$ has unleashed numerous opportunities for fundamental physics of magnetism in two-dimensional (2D) limit and also for technological applications based on 2D magnetic materials. In this paper, we present a comprehensive theoretical study of the magnetic, electronic, optical and magneto-optical(MO) properties of multilayers [monolayer(ML), bilayer and trilayer] and bulk CrI$_3$, based on the density functional theory with the generalized gradient approximation plus on-site Coulomb repulsion scheme. Interestingly, all the structures are found to be single-spin ferromagnetic(FM) semiconductors. They all have a large out-of-plane magnetic anisotropy energy(MAE) of $\sim$0.5 meV/Cr. These large MAEs suppress transverse spin fluctuations and thus stabilize long-range magnetic orders at finite temperatures down to the ML limit. They also exhibit strong MO effects with their Kerr and Faraday rotation angles being comparable to that of best-known bulk MO materials. The shape and position of the main features in the optical and MO spectra are found to be nearly thickness-independent although the magnitude of Kerr rotation angles increases monotonically with the film thickness. Magnetic transition temperatures estimated based on calculated exchange coupling parameters, calculated optical conductivity, MO Kerr and Faraday rotation angles agree quite well with available experimental data. The calculated MAE as well as optical and MO properties are analyzed in terms of the calculated orbital-decomposed densities of states, band state symmetries and dipole selection rules. Our findings of large out-of-plane MAEs and strong MO effects in these single-spin FM semiconducting CrI$_3$ ultrathin films suggest that they will find valuable applications in semiconductor MO and spintronic nanodevices.

cond-mat.mes-hall↗