arXiv subjects

Guang-Yu Guo

Publications and source records attributed to Guang-Yu Guo.

At least 19 recordsLinked to original sources

arXiv2026

Overcoming the Efficiency-Stability Trade-off in Spin-Orbit Torque Devices with Thermally Robust BCC NiW Alloys

The development of high-performance spin-orbit torque (SOT) magnetic memories is fundamentally constrained by a persistent trade-off between spin Hall efficiency, thermal structural stability, and perpendicular magnetic anisotropy in conventional heavy metals. Here, we overcome this limitation by engineering body-centered-cubic (BCC) Ni-doped W alloys as highly efficient and thermally robust spin-current sources. Ni$_{30}$W$_{70}$/CoFeB heterostructures achieve deterministic out-of-plane magnetization switching at an ultra-low critical current density of 1.78 MA/cm$^2$, nearly threefold lower than that of $β$-W, while maintaining a high anisotropy field of 8,500 Oe and a thermal stability factor of 57.9. The BCC Ni$_{30}$W$_{70}$ alloy preserves its structural integrity and the perpendicular magnetic anisotropy of the adjacent CoFeB layer after annealing at 450 $^\circ$C, demonstrating robustness under the stringent thermal processing conditions relevant to back-end-of-line integration. Harmonic Hall and ferromagnetic resonance measurements reveal a large spin Hall angle of -0.39 and a high interfacial spin transparency of 0.75, demonstrating efficient spin-current generation and interfacial transmission. First-principles calculations further reveal enhanced intrinsic spin Hall conductivity in W-rich BCC NiW alloys, associated with the Fermi level lying within a spin-orbit-coupling-induced band gap. These findings establish BCC NiW alloys as a scalable and thermally resilient material platform for energy-efficient SOT-MRAM.

cond-mat.mtrl-sci↗

arXiv2026

{\it Ab initio} prediction of $d_{x^2-y^2}$-wave superconductivity in infinite-layer nickelates

Infinite-layer nickelates have recently emerged as a new family of potential unconventional high critical temperature ($T_c$) superconductors. However, fundamental questions such as their superconducting (SC) pairing mechanism and gap symmetry remain under intense debate. Here we present a fully {\it ab initio} theoretical study on the SC properties of optimally doped nickelates $Re$$_{0.8}$Sr$_{0.2}$NiO$_2$ ($Re=$ La, Pr, Nd), based on the density functional theory for superconductors calculations with electron-phonon coupling (EPC), screened Coulomb repulsion and spin fluctuation (SF) interaction treated on an equal footing. We find that $Re_{0.8}$Sr$_{0.2}$NiO$_2$ are two-band superconductors with sign reversal $d_{x^2-y^2}(\pm)$-wave gap functions on the different Fermi surface (FS) pockets. Interestingly, when the SF interaction is turned off, $T_c$ becomes negligibly small ($\sim$0.01 K), thus demonstrating that the superconductivity in $Re_{0.8}$Sr$_{0.2}$NiO$_2$ is driven by SF interaction. Moreover, our {\it ab initio} calculations reveal that the SF interaction is an order of magnitude stronger than both EPC and Coulomb repulsion on the large quasi-two-dimensional FS pocket around the Brillouin zone (BZ) center, thus leading to the SF-mediated pairing mechanism, although the EPC dominates on the small three-dimensional electron FS pockets at the BZ corners. The emergence of nodal $d_{x^2-y^2}(\pm)$-wave gap structure is traced to the pronounced peaks in the Lindhard response function at the BZ corners. Our calculated FS, SC critical temperature, nodal gap structure and SC quasiparticle density of states are consistent with most available experiments. Furthermore, predicted unconventional SC properties such as scanning tunneling spectra of La$_{0.8}$Sr$_{0.2}$NiO$_2$ and Pr$_{0.8}$Sr$_{0.2}$NiO$_2$ are ready for immediate experimental verifications.

cond-mat.supr-con↗

arXiv2026

Spin fluctuation-mediated unconventional superconductivity in ThFeAsN from first-principles

Superconducting (SC) pairing mechanism, origin of high $T_c$ and symmetry of SC order parameter in Fe-based superconductors are among the important unsolved problems in condensed matter and materials physics. We study the SC properties of ThFeAsN, a Fe-based high $T_c$ superconductor, by {\it ab initio} superconducting density functional theory calculations with electron-phonon coupling, screened static and dynamic electron-electron Coulomb repulsion and spin fluctuation (SF) mediated pair-interaction fully taken into account. Our calculations reveal that ThFeAsN is a SF-mediated multiband superconductor with the calculated $T_c$ of 22.4 K and the $d_{xy}$-wave SC order parameter with different signs on different Fermi surface sheets, in consistent with experiments. We also present distinct SC properties such as quasiparticle density of states and ultrasonic attenuation coefficient which can be immediately verified by experiments.

cond-mat.supr-con↗

arXiv2026

Strong-coupling anisotropic superconductivity in hexagonal HfRuAs from anisotropic Migdal-Eliashberg theory

We present a comprehensive theoretical investigation of the superconducting (SC) properties of hexagonal HfRuAs ($h$-HfRuAs) by solving anisotropic Migdal--Eliashberg (ME) equations with the inputs from \textit{ab initio} calculations of electronic structure, phonon dispersion and electron phonon coupling matrix elements. The calculated Eliashberg spectral function reveals strong electron--phonon coupling (EPC) with a constant $λ\approx 1.56$, dominated by low-frequency phonon modes associated primarily with Hf and Ru vibrations. The SC state is characterized by a single anisotropic gap with overall $s$-wave symmetry, as evidenced by the fully gapped quasiparticle density of states. The momentum-resolved EPC and SC gap exhibit pronounced anisotropy across different Fermi surface sheets, with the largest variations occurring on the hole-like bands. The SC gap is centered around $Δ\approx 2.9$ meV with a spread of $\sim 0.8$ meV, indicating significant multiband anisotropy. The resulting gap ratio $2Δ(0)/k_B T_c \approx 4.2$ exceeds the BCS weak-coupling limit, establishing $h$-HfRuAs as a strong-coupling superconductor. The calculated transition temperature, $T_c$, agrees in the order of magnitude with experiments. Overall, our results identify $h$-HfRuAs as a phonon-mediated, strongly coupled anisotropic superconductor and provide detailed insights into the role of momentum-dependent electron--phonon interactions in determining its SC properties.

cond-mat.supr-con↗

arXiv2026

First-principles theory of spin magnetic multipole moments in antiferromagnets

Antiferromagnets with vanishing net magnetization are naturally expected to host higher-order magnetic multipole moments. Understanding and utilizing the multipole degrees of freedom are imperative for novel conceptual designs and applications unique to antiferromagnets. However, a universal, quantitative definition of magnetic multipole moments of antiferromagnetic materials is currently lacking. In this work we provide a unified description of arbitrary-order spin magnetic multipole moments (SM$^3$) of antiferromagnets by introducing a nonlocal spin density in macroscopic Maxwell equations. The formalism makes it transparent how SM$^3$ calculated for translationally invariant bulk systems corresponds to experimental observables when translation symmetry is broken. Through the nonlocal spin density calculated from first principles, we propose a robust scheme to extract arbitrary-order SM$^3$ through symmetry-constrained fitting at long wavelengths. Using this approach, we have calculated SM$^3$ of a few representative antiferromagnets, including $α$-$\rm Fe_2O_3$, Mn$_3$Sn, and Mn$_3$NiN. Moreover, we clarify the role of spin-orbit coupling (SOC) in SM$^3$, especially in the weak SOC limit where clean predictions can be made based on symmetry principles. Our work paves the way for systematically investigating multipolar order parameters of unconventional magnetic materials.

cond-mat.mtrl-sci↗

arXiv2026

Anisotropic magnetoresistance and magnetic field-tunable Weyl nodes in Weyl metal SrRuO$_{3}$ thin films

Weyl semimetals are a unique class of topological materials, possessing Fermi-arc surface states and exhibiting the chiral anomaly effect. The chiral anomaly refers to non-equilibrium charge transfer within a Weyl-node pair of opposite chirality under the condition of aligned electric and magnetic fields ($\bf{E} \parallel \bf{B}$), leading to non-conserved chiral charges and thus enhanced electrical conductivity. In experiments, such an enhanced conductivity due to the chiral anomaly manifests as a negative longitudinal magnetoresistance (MR) when the external field $\bf{H}$ is applied along the bias current direction $\bf{I}$. In this work, we present rigorous $ϕ$- and $α$-dependent magnetotransport measurements to investigate such a negative longitudinal MR due to the chiral anomaly in a sunbeam-shaped device fabricated from an untwinned Weyl metal SrRuO$_{3}$ (SRO) thin film. Here, $ϕ$($α$) represents the angle between $\bf{I}$ and the in-plane $\bf{H}$(SRO monoclinic [001]$_{\rm o}$). Unusual $ϕ$ dependences of in-plane MR and Hall effects were uncovered at low temperatures, accompanied by the emergence of the fourfold-symmetric component in the in-plane MR. These results indicate that the chiral anomaly and resistivity anisotropy in SRO play important roles. In particular, the dramatic variation of Weyl nodes near the Fermi level through magnetic field manipulation of the magnetization orientation, as revealed by band structure calculations, is consistent with the observed in-plane MR and Hall effect.

cond-mat.other↗

arXiv2026

Coexisting electronic smectic liquid crystal and superconductivity in a Si square-net semimetal

Electronic nematic and smectic liquid crystals are spontaneous symmetry-breaking phases that are seen to precede or coexist with enigmatic unconventional superconducting states in multiple classes of materials. In this Letter we describe scanning tunneling microscopy observations of a short ranged charge stripe (smectic) order in NaAlSi, whose superconductivity is speculated to have an unconventional origin. As well as this we resolve a clear spatial modulation of the superconducting gap amplitude, which arises due to the intertwined superconducting and smectic orders. Numerical calculations help to understand the possible driving mechanism as a suppression of kinetic energy on the Fermi surface formed in part by two large, flat-topped hole pockets of p-orbital character.

cond-mat.supr-con↗

arXiv2025

Ab initio study of orbital-selective superconductivity in $γ$-BiPd

We investigate the superconducting (SC) properties of experimentally realised $γ$-BiPd by solving the anisotropic Migdal-Eliashberg equations in conjunction with {\it ab initio} relativistic calculations of the electron and phonon band structures as well as electron-phonon coupling (EPC) matrix elements. Our study reveals that $γ$-BiPd possesses a complex Fermi surface (FS), consisting of two electron pockets and one hole pocket, each characterised by distinct atomic orbitals. Our key finding is that the superconductivity in $γ$-BiPd is primarily orbital-selective, arising from Bi $p$-orbitals, and distributed anisotropically on the FS, although contribution from Pd $d$-orbitals, particularly on the hole pocket, is also discernable. While our results show an anisotropic nature of the {\bf k}-dependent SC gap $Δ_{\bf k}$ and EPC strength $λ_{\bf k}$ across the FS, calculated superconducting quasiparticle density of states $N_S$ spectra exhibit a U-shaped gap and $Δ_{\bf k}$ distribution forms a single peak, being consistent with the spin-singlet $s$-wave superconductivity observed in this material. The calculated $T_c$ is $\sim$2.0 K, agreeing in order of magnitude with the experimental value of 3.3 K in $γ$-BiPd thin films. The predicted EPC-enhanced Sommerfeld coefficient $γ_n$ of $0.141$ mJ/K$^2$cm$^3$ is similar to the experimental $γ_n$ value ($0.119$ mJ/K$^2$cm$^3$) of the isoelectronic and isostructural Bi(Pd$_{0.5}$Pt$_{0.5}$) alloy.

cond-mat.supr-con↗

arXiv2025

Coexistent topological and chiral phonons in chiral RhGe: An ab initio study

The CoSi-family of materials (CoSi, CoGe, RhSi and RhGe) forms a cubic chiral structure and hosts unconventional multifold chiral fermions, such as spin-1 and spin-3/2 fermions, leading to intriguing phenomena like long Fermi arc surface states and exotic transport properties. Recent interest on the phonon behavior in chiral materials is growing due to their unique characteristics, including topological phonons, protected surface states and the chiral phonons with non-zero angular momentums. In this study, we explore the topological and chiral phonon behavior in RhGe, using first-principles density functional theory calculations as well as the symmetry and topological analysis. In particular, we uncover six spin-1 triply degenerate nodal points at the $Γ$ point and six charge-2 double Weyl points at the R point in the Brillouin zone (BZ). Interestingly, these topological features are identical to that in the electronic band structure without the electron spin-orbit coupling, of the same material. We expect that this finding not only applies to the CoSi family but also is universal. Secondly, we find that chiral crystal RhGe hosts chiral phonon modes with a phonon angular momentum (PAM) and an associated phonon magnetic moment (PMM), everywhere in the BZ except at high symmetry points such as $Γ$, R, X and M. The PAM and PMM are large along the chiral rotation axis and also in the vicinity of the topological nodes. Our study also reveals that all the topological phonon modes are chiral. However, the reverse is not always true. Among other things, our finding of the coexistence of topological and chiral phonon modes in chiral RhGe not only deepens our understanding of the phonon behavior in the CoSi-family but also opens new pathways for developing advanced materials and devices.

cond-mat.mtrl-sci↗

arXiv2025

High-temperature helical edge states in BiSbTeSe$_2$/graphene van der Waals heterostructure

Van der Waals heterostructures have been used to tailor atomic layers into various artificial materials through interactions at heterointerfaces. The interplay between the band gap created by the band folding of the interfacial potential and the band inversion driven by enhanced spin-orbit interaction (SOI) through band hybridization enables us to realize a two-dimensional topological insulator (2D-TI). Here we report the realization of graphene 2D-TIs by epitaxial growth of three-dimensional topological insulator (3D-TI) BiSbTeSe$_2$ ultrathin films on graphene. By increasing the BiSbTeSe$_2$ thickness from 2 nm to 9 nm to enhance SOI on graphene, the electronic state is altered from the trivial Kekul${é}$ insulator to the 2D-TI. The nonlocal transport reveals the helical edge conduction which survives up to 200 K at maximum. Our graphene 2D-TI is stable, easy to make electrical contacts, and of high quality. It offers various applications including spin-current conversion and platforms for Majorana fermions in junctions to superconductors.

cond-mat.mes-hall↗

arXiv2025

Valley polarization of Landau levels driven by residual strain in the ZrSiS surface band

In a multi-valley electronic band structure, lifting of the valley degeneracy is associated with rotational symmetry breaking in the electronic fluid, and may emerge through spontaneous symmetry breaking order, or through a large response to a small external perturbation such as strain. In this work we use scanning tunneling microscopy to investigate an unexpected rotational symmetry breaking in Landau levels formed in the unusual floating surface band of ZrSiS. We visualize a ubiquitous splitting of Landau levels into valley-polarized sub-levels. We demonstrate methods to measure valley-selective Landau level spectroscopy, to infer unknown Landau level indices, and to precisely measure each valley's Berry phase in a way that is agnostic to the band structure and topology of the system. These techniques allow us to obtain each valley's dispersion curve and infer a rigid valley-dependent contribution to the band energies. Ruling out spontaneous symmetry breaking by establishing the sample-dependence of this valley splitting, we explain the effect in terms of residual strain. A quantitative estimate indicates that uniaxial strain can be measured to a precision of $ \lt 0.025 \% $. The extreme valley-polarization of the Landau levels results from as little as $ \sim 0.1 \% $ strain, and this suggests avenues for manipulation using deliberate strain engineering.

cond-mat.mes-hall↗

arXiv2025

Large Spin Nernst Effect in Ni70Cu30 Alloy

The interplay among heat, spin, and charge is the central focus in spin caloritronic research. While the longitudinal heat-to-spin conversion via the spin Seebeck effect has been intensively studied, the transverse heat-to-spin conversion via the spin Nernst effect (SNE) has not been equally explored. One major challenge is the minuscule signals generated by the SNE, which are often mixed with the background noises. In this work, we overcome this difficulty by studying the thin films of Ni70Cu30 alloy with not only a sizable spin Hall angle but also a large Seebeck coefficient. We observe in the Ni70Cu30 alloy a large spin Nernst effect with an estimated spin Nernst angle ranging from -28% to -72%. In comparison, the spin Nernst angle for Pt is -8.2%. Our ab initio calculation reveals that the large spin Nernst conductivity in Ni70Cu30 is caused by the Fermi energy shift to the steepest slope of the spin Hall conductivity curve due to electron doping from 30% Cu. Our study provides critical directions in searching for materials with a large spin Nernst effect.

cond-mat.mtrl-sci↗

arXiv2024

Electron energy-loss spectrum and exciton band structure of ${\mathrm{WSe}}_{2}$ monolayer studied by ab initio Bethe-Salpeter equation calculations

Bounded excitons in transition metal dichalcogenides monolayers lead to numerous opto-electronic applications, which require a detailed understanding of the exciton dynamics. The dynamical properties of excitons with finite momentum transfer $\textbf{Q}$ can be investigated experimentally using electron energy-loss (EEL) spectroscopy. The EEL spectrum depends on the response function of the material which in turn is determined by the exciton energies and eigenvectors in the exciton band structure. In this work, we utilize ab initio density-functional theory plus Bethe-Salpeter equation (DFT+BSE) approach to explore the exciton band structure and also $\textbf{Q}$-resolved EEL spectrum in monolayer ${\mathrm{WSe}}_{2}$. In particular, we carefully examine the discrepancies and connections among the existing EEL spectrum formulas for quasi-two-dimensional (2D) systems, and establish a proper definition of the EEL spectrum, which is then used to calculate the EEL spectra of monolayer ${\mathrm{WSe}}_{2}$. We find that remarkably, the dispersion of the calculated lowest-energy EELS peaks for the in-plane momentum transfer follows almost precisely the non-parabolic upper band of the lowest bright A exciton, and also agrees well with the previous experiment. Furthermore, we show that only the bright exciton with its electric dipole being parallel to the direction of the transfered momentum is excited, i.e., EEL spectroscopy selectively probes bright exciton bands. This explains why only the upper band of the A exciton, which is a longitudinal exciton with an in-plane dipole moment, was observed in the previous experiment. Our findings will stimulate further EEL experiments to measure other branches of the exciton band structure, such as the parabolic lower band of the A exciton, and hence will lead to a better understanding of the exciton dynamics in quasi-2D materials.

cond-mat.mes-hall↗

arXiv2024

Magnetism-induced second-order nonlinear optical responses in multiferroic BiFeO$_3$

Nonlinear optical (NLO) responses of noncentrosymmetric nonmagnets have drawn a lot of attention in the past decades because of their significance in materials characterization, green energy and device applications. However, the magnetism-induced NLO responses have rarely been studied so far. In this paper, we first extend the numerical calculation friendly formula by Rashkeev $\textit{et al.}$ [Phys. Rev. B $\textbf{57}$, 3905 (1998)] for second harmonic generation (SHG) in nonmagnetic materials to include magnetic systems and then calculate the magnetism-induced NLO responses of BiFeO$_3$, a multiferroic that exhibits both ferroelectricity and antiferromagnetic (AFM) ordering at room temperature and has a band gap that falls in the visible frequency region. First, we find that the calculated magnetism-induced SHG susceptibilities are large and the SHG intensity is tunable with the reversal of magnetization. In particular, we find a strong magnetic contrast of the SHG signal of approximately 440% at SHG photon energy of 4.82 eV, thus enabling a magnetic control of the SHG in BiFeO$_3$. Also, because of the sensitivity of the SHG signal to the direction of the Néel vector, the SHG can be utilized to detect the reversal of the Néel vector in the AFM materials, which is an important issue for AFM spintronics. Second, the calculated BPVE in BiFeO$_3$ are also strong, being larger than some well-known NLO compounds such as BaTiO$_3$, GaAs, CdS and CdSe. Finally, we analyse the origins of the prominent features in the NLO response spectra in terms of the calculated quantum geometric quantities. Our interesting findings suggest that the magnetism-driven NLO responses in BiFeO$_3$ are significant, anisotropic and tunable, and that understanding the magnetism-driven components of both SHG and BPVE is essential for their applications in, e.g., multiferroic-based photovoltaic devices.

cond-mat.mtrl-sci↗

arXiv2024

Ab initio study on magnetism suppression, anharmonicity, rattling mode and superconductivity in Sc$_6M$Te$_2$ ($M$=Fe, Co, Ni)

We perform a systematic ab initio study on phonon-mediated superconductivity in the transition-metal-based superconductors Sc$_6M$Te$_2$ ($M$ = Fe, Co, Ni). Firstly, our charge analysis reveals significant electron transfer from Sc to $M$ due to the substantial difference in the electronegativity, filling the 3$d$ orbitals of $M$ and suppressing magnetic instability. Secondly, we show that Sc$_6$FeTe$_2$ exhibits strong lattice anharmonicity. Moreover, for $M =$ Fe and Co, we find low-frequency soft phonon bands of $M$ which can be interpreted as "rattling phonons" in the framework formed by Sc. While not observed in the case of $M=$ Ni, the rattling phonons give rise to a prominent peak or plateau in the Eliashberg spectral function and enhance the pairing instability. By reproducing the experimental trend of superconducting transition temperatures, our study underscores the potential of designing phonon-mediated superconductors by strategically combining non-superconducting and magnetic transition-metal elements.

cond-mat.supr-con↗

arXiv2024

Nonlinear and nonreciprocal transport effects in untwinned thin films of ferromagnetic Weyl metal SrRuO$_3$

The identification of distinct charge transport features, deriving from nontrivial bulk band and surface states, has been a challenging subject in the field of topological systems. In topological Dirac and Weyl semimetals, nontrivial conical bands with Fermi-arc surface states give rise to negative longitudinal magnetoresistance due to chiral anomaly effect and unusual thickness dependent quantum oscillation from Weyl-orbit effect, which were demonstrated recently in experiments. In this work, we report the experimental observations of large nonlinear and nonreciprocal transport effects for both longitudinal and transverse channels in an untwinned Weyl metal of SrRuO$_3$ thin film grown on a SrTiO$_{3}$ substrate. From rigorous measurements with bias current applied along various directions with respect to the crystalline principal axes, the magnitude of nonlinear Hall signals from the transverse channel exhibits a simple sin$α$ dependence at low temperatures, where $α$ is the angle between bias current direction and orthorhombic [001]$_{\rm o}$, reaching a maximum when current is along orthorhombic [1-10]$_{\rm o}$. On the contrary, the magnitude of nonlinear and nonreciprocal signals in the longitudinal channel attains a maximum for bias current along [001]$_{\rm o}$, and it vanishes for bias current along [1-10]$_{\rm o}$. The observed $α$-dependent nonlinear and nonreciprocal signals in longitudinal and transverse channels reveal a magnetic Weyl phase with an effective Berry curvature dipole along [1-10]$_{\rm o}$ from surface states, accompanied by 1D chiral edge modes along [001]$_{\rm o}$.

cond-mat.mes-hall↗

arXiv2023

Structure and composition tunable superconductivity, band topology and elastic response of hard binary niobium nitrides Nb$_2$N, Nb$_4$N$_3$ and Nb$_4$N$_5$

We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride $β$-Nb$_2$N as well as Nb-rich $γ$-Nb$_4$N$_3$ and N-rich $β^\prime$-Nb$_4$N$_5$. First of all, we find that all four structures of $β$-Nb$_2$N are superconductors with superconducting transition temperatures ($T_c$) ranging from 0.6 K to 6.1 K, depending on the structure. This explains why previous experiments reported contradicting $T_c$ values for $β$-Nb$_2$N. Furthermore, both $γ$-Nb$_4$N$_3$ and $β^\prime$-Nb$_4$N$_5$ are predicted to be superconductors with rather high $T_c$ of 8.5 K and 15.3 K, respectively. Second, the calculated elastic constants and phonon dispersion relations show that all the considered niobium nitride structures are mechanically and dynamically stable. Moreover, the calculated elastic moduli demonstrate that all the niobium nitrides are hard materials with bulk moduli and hardness being comparable to or larger than the well-known hard sapphire. Third, the calculated band structures reveal that the nitrides possess both type I and type II Dirac nodal points and are thus topological metals. Finally, the calculated electron-phonon coupling strength, superconductivity and mechanical property of the niobium nitrides are discussed in terms of their underlying electronic structures and also Debye temperatures. The present \textit{ab initio} study thus indicates that $β$-Nb$_2$N, $γ$-Nb$_4$N$_3$ and $β^\prime$-Nb$_4$N$_5$ are hard superconductors with nontrivial band topology and are promising materials for exploring exotic phenomena due to the interplay of hardness, superconductivity and nontrivial band topology.

cond-mat.supr-con↗

arXiv2023

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↗