arXiv subjects

Hanghui Chen

Publications and source records attributed to Hanghui Chen.

At least 19 recordsLinked to original sources

arXiv2026

Hubbard-$U$-corrected electron-phonon interactions in strongly correlated materials via the finite-displacement method

Although the density functional theory plus Hubbard $U$ correction method (DFT+$U$) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received limited attention. Here, we implement an algorithm that integrates DFT+$U$ method with the finite-displacement method for the calculations of phonons and electron-phonon $g$ matrices. The Hubbard $U$ corrections are applied not only to electronic and phonon structures, but, more importantly, also to electron-phonon $g$ matrices. We demonstrate our algorithm in two prototypical correlated materials: infinite-layer nickelates LaNiO$_2$ and ruthenium dioxide RuO$_2$. We find that: i) While the Hubbard $U$ corrections weakly increase the electron-phonon interaction of 20% hole-doped LaNiO$_2$, its total electron-phonon coupling remains small and is insufficient to account for the observed superconducting transition temperature of about 10-30 K. Our results contrast with the recent work showing that the full GW corrections yield an elevated electron-phonon coupling of 20% hole-doped LaNiO$_2$ five times larger than its DFT value. We attribute this discrepancy to the differences in the Fermi surface topology between DFT+$U$ and GW methods. ii) The inclusion of Hubbard $U$ corrections eliminates the imaginary phonon modes of RuO$_2$ under strain on the TiO$_2$ substrate and substantially reduces the electron-phonon coupling. Our results alleviate the discrepancy between the reported large theoretical electron-phonon coupling and the low superconducting transition temperature observed experimentally. Our work provides an algorithm that fully includes the Hubbard $U$ corrections on electron-phonon properties of correlated materials, and highlights the importance of Fermi surface shape and correlation effects on phonon spectrum and electron-phonon $g$ matrices.

cond-mat.str-el↗

arXiv2026

Nearly perfect Fermi surface nesting in hole-doped La$_3$Ni$_2$O$_7$ enables bulk superconductivity without pressure or strain

The discovery of high-temperature superconductivity in Ruddlesden-Popper nickelates has drawn great attention. However, unlike cuprates and iron-based superconductors, Ruddlesden-Popper nickelates exhibit superconductivity either under high pressure in bulk samples or under compressive strain in thin films. Genuine bulk superconductivity under ambient pressure has remained elusive in these materials, precluding key measurements such as specific heat and superfluid density. In this work, we combine density-functional-theory, dynamical-mean-field-theory, and random-phase-approximation to solve the superconducting gap equation for bulk hole-doped bilayer nickelate La$_{3-x}$Sr$_x$Ni$_2$O$_7$ at ambient pressure. We find that hole doping induces a Ni-$d_{3z^2-r^2}$-derived $\gamma$ pocket on the Fermi surface, and serves as a tuning parameter for both its size and \textit{shape}. As $x$ approaches 0.4, the $\gamma$ pocket evolves from circular to diamond-shaped and expands to span half of the Brillouin zone, resulting in nearly perfect Fermi surface nesting with the optimal nesting vector $\textbf{Q} = (\pi, \pi)$. This, in turn, strongly enhances antiferromagnetic spin fluctuations and substantially increases the leading superconducting eigenvalue to a level at which superconductivity becomes experimentally observable. Our work provides both a robust mechanism and an experimentally feasible route to inducing the long-sought bulk superconductivity in La$_3$Ni$_2$O$_7$ without pressure or strain.

cond-mat.supr-con↗

arXiv2025

Unconventional spin texture driven by higher-order spin-orbit interactions

Spin splitting and the resulting spin texture are central to emerging spintronic applications. In non-centrosymmetric non-magnetic materials containing heavy elements, spin textures are typically governed by low-order, momentum-dependent spin-orbit interactions, such as Rashba spin-orbit interaction with linear or cubic order in crystal momentum. In this work, we use \textit{ab initio} calculations to reveal a previously unidentified spin texture in the conduction bands of a prototypical ferroelectric nitride LaWN$_3$. In addition to the usual $\Gamma$-centered vortex, we find six new vortices and anti-vortices located at non-high-symmetry points near the Brillouin zone center. Furthermore, by combining group-theoretical analysis and $\textbf{k}\cdot\textbf{p}$ perturbation modeling, we show that, constrained by the $C_{3v}$ point group to which ferroelectric LaWN$_3$ belongs, a 7th-order Weyl spin-orbit interaction is essential to reproduce the unconventional spin structure observed in first-principles calculations. We also find that weak electron doping of LaWN$_3$ leads to a Fermi surface whose spin-arrow contour exhibits an unusual epicycloid pattern--a distinctive signature that is experimentally accessible. Our work demonstrates that higher-order spin-orbit interactions are more than perturbative corrections. They can play a dominant role in shaping the spin texture of non-centrosymmetric materials. Our results open up new avenues for designing spintronic devices that exploit multi-chiral spin textures beyond the conventional spin-orbit paradigm.

cond-mat.mtrl-sci↗

arXiv2025

Ferromagnetic Two-dimensional Electron Gases with Magnetic Doping and Proximity Effects

The advent of magnetic two-dimensional electron gases (2DEGs) at oxide interfaces has provided new opportunities in the field of spintronics. The enhancement of magnetism in 2DEGs at oxide interfaces continues to be a significant challenge, as exemplified by the relatively weak magnetism observed in the classical LaAlO3/SrTiO3 interface. Here, we present ferromagnetic (FM) 2DEGs at the interface fabricated between the FM insulator EuTiO3 (ETO) and the strong spin-orbit coupled (SOC) perovskite insulator KTaO3 (KTO). With the combined effects of magnetic atom doping and magnetic proximity from ETO films, the coercive field of 2DEGs can be significantly enhanced. Magnetoresistance (MR) curve with a high coercive field of 1000 Oe has been observed, in conjunction with a temperature-dependent unambiguous hysteresis loop in the anomalous Hall effect (AHE). Furthermore, within the 2DEGs, we have identified a synergetic interplay between magnetic scattering and the weak antilocalization (WAL) effect on transport. This study provides fresh insights into the formation of FM 2DEGs at ETO/KTO interfaces, and introduce an innovative pathway for creating high-performance magnetic 2DEGs at oxide interfaces.

cond-mat.mtrl-sci↗

arXiv2025

Origin of local magnetic exchange interaction in infiite-layer nickelates

Significant magnetic exchange interactions have been observed in infinite-layer nickelates RNiO2 (R = La, Pr, Nd), which exhibit unconventional superconductivity upon hole doping. Despite their structural and Fermi surface similarities to cuprates, infinite-layer nickelates possess a larger charge transfer gap, which influences their magnetic exchange interactions via oxygen. In this work, we performed 17O nuclear magnetic resonance (NMR) measurements on LaNiO2 and Sr-doped LaNiO2, revealing glassy spin dynamics originating from Ni-O planes. This indicates that infinite-layer nickelates are in proximity to magnetic ordering and that magnetic correlations play a crucial role in their physics. More importantly, our analysis of the Knight shift and hyperfine coupling of 17O nuclei revealed that the Ni-Ni superexchange interaction, mediated by the {\sigma} bond between the Ni-dx2-y2 and O-p orbitals, is one order of magnitude weaker than that in cuprates. This alone cannot account for the total magnetic exchange interaction observed in nickelates. First-principles many-body calculations indicate that an interstitial s orbital near the Fermi level, coupled with the Ni-d3z2-r2 orbital, significantly enhances the superexchange interaction. This contrasts with cuprates, where magnetic interactions are predominantly governed by Cu-dx2-y2 superexchange via oxygen. Our findings provide new insights into the distinct magnetic interactions in infinite-layer nickelates and their potential role in unconventional superconductivity.

cond-mat.supr-con↗

arXiv2025

Three-Dimensional Fermi Surface, Van Hove Singularity and Enhancement of Superconductivity in Infinite-Layer Nickelates

Recent experiments reveal a three-dimensional (3D) Fermi surface with a clear $k_z$ dispersion in infinite-layer nickelates, distinguishing them from their cuprate superconductor counterparts. However, the impact of this difference on the superconducting properties of nickelates remains unclear. Here, we employ a combined random-phase-approximation and dynamical-mean-field-theory (RPA+DMFT) approach to solve the linearized gap equation for superconductivity. We find that, compared to the cuprate-like two-dimensional (2D) single-orbital Fermi surface, the van Hove singularities on the 3D Fermi surface of infinite-layer nickelates strengthen spin fluctuations by driving the system closer to antiferromagnetic instabilities, thereby significantly enhancing superconductivity. Our findings underscore the critical role of the van Hove singularities in shaping the superconducting properties of infinite-layer nickelates and, more broadly, highlight the importance of subtle Fermi surface features in modeling material-specific unconventional superconductors.

cond-mat.supr-con↗

arXiv2024

Ferromagnetic polar metals via epitaxial strain: a case study of SrCoO$_3$

While polar metals are a metallic analogue of ferroelectrics, magnetic polar metals can be considered as a metallic analogue of multiferroics. There have been a number of attempts to integrate magnetism into a polar metal by synthesizing new materials or heterostructures. Here we use a simple yet widely used approach--epitaxial strain in the search for intrinsic magnetic polar metals. Via first-principles calculations, we study strain engineering of a ferromagnetic metallic oxide SrCoO$_3$, whose bulk form crystallizes in a cubic structure. We find that under an experimentally feasible biaxial strain on the $ab$ plane, collective Co polar displacements are stabilized in SrCoO$_3$. Specifically, a compressive strain stabilizes Co polar displacements along the $c$ axis, while a tensile strain stabilizes Co polar displacements along the diagonal line in the $ab$ plane. In both cases, we find an intrinsic ferromagnetic polar metallic state in SrCoO$_3$. In addition, we also find that a sufficiently large biaxial strain ($> 4\%$) can yield a ferromagnetic-to-antiferromagnetic transition in SrCoO$_3$. Our work demonstrates that in addition to yielding emergent multiferroics, epitaxial strain is also a viable approach to inducing magnetic polar metallic states in quantum materials.

cond-mat.mtrl-sci↗

arXiv2024

Electronic Structure of Superconducting Infinite-Layer Lanthanum Nickelates

Revealing the momentum-resolved electronic structure of infinite-layer nickelates is essential for understanding this new class of unconventional superconductors, but has been hindered by the formidable challenges in improving the sample quality. In this work, we report for the first time the angle-resolved photoemission spectroscopy of superconducting La$_{0.8}$Sr$_{0.2}$NiO$_{2}$ films prepared by molecular beam epitaxy and ${\mathrm{\textit{in situ}}}$ atomic-hydrogen reduction. The measured Fermi topology closely matches theoretical calculations, showing a large Ni-$d_{x^2-y^2}$ derived Fermi sheet that evolves from hole-like to electron-like along $k_{z}$, and a three-dimensional (3D) electron pocket centered at Brillouin zone corner. The Ni-$d_{x^2-y^2}$ derived bands show a mass enhancement ($m^*/m_{\rm{DFT}}$) of 2-3,while the 3D electron band shows negligible band renormalization. Moreover, the Ni-$d_{x^2-y^2}$ derived states also display a band dispersion anomaly at higher binding energy, reminiscent of the waterfall feature and kinks observed in cuprates.

cond-mat.supr-con↗

arXiv2023

Sensitive dependence of pairing symmetry on Ni-$e_g$ crystal field splitting in the nickelate superconductor La$_3$Ni$_2$O$_7$

The discovery of high-temperature superconductivity in La$_3$Ni$_2$O$_7$ under pressure has drawn great attention. However, consensus has not been reached on its pairing symmetry in theory. By combining density-functional-theory (DFT), maximally-localized-Wannier-function, and linearized gap equation with random-phase-approximation, we find that the pairing symmetry of La$_3$Ni$_2$O$_7$ is $d_{xy}$, if its DFT band structure is accurately reproduced by a downfolded bilayer two-orbital model. More importantly, we reveal that the pairing symmetry of La$_3$Ni$_2$O$_7$ sensitively depends on the crystal field splitting between two Ni-$e_g$ orbitals. A slight increase in Ni-$e_g$ crystal field splitting alters the pairing symmetry from $d_{xy}$ to $s_{\pm}$. Such a transition is associated with the change in inverse Fermi velocity and susceptibility, while the shape of Fermi surface remains almost unchanged. Our work highlights the sensitive dependence of pairing symmetry on low-energy electronic structure in multi-orbital superconductors, which calls for care in the downfolding procedure when one calculates their pairing symmetry.

cond-mat.supr-con↗

arXiv2023

Spin State Disproportionation in Insulating Ferromagnetic LaCoO3 Epitaxial Thin Films

The origin of insulating ferromagnetism in epitaxial LaCoO3 films under tensile strain remains elusive despite extensive research efforts have been devoted. Surprisingly, the spin state of its Co ions, the main parameter of its ferromagnetism, is still to be determined. Here, we have systematically investigated the spin state in epitaxial LaCoO3 thin films to clarify the mechanism of strain induced ferromagnetism using element-specific x-ray absorption spectroscopy and dichroism. Combining with the configuration interaction cluster calculations, we unambiguously demonstrate that Co3+ in LaCoO3 films under compressive strain (on LaAlO3 substrate) are practically a low spin state, whereas Co3+ in LaCoO3 films under tensile strain (on SrTiO3 substrate) have mixed high spin and low spin states with a ratio close to 1:3. From the identification of this spin state ratio, we infer that the dark strips observed by high-resolution scanning transmission electron microscopy indicate the position of Co3+ high spin state, i.e., an observation of a spin state disproportionation in tensile-strained LaCoO3 films. This consequently explains the nature of ferromagnetism in LaCoO3 films.

cond-mat.mtrl-sci↗

arXiv2022

Emergent topological states via digital (001) oxide superlattices

Oxide heterostructures exhibit many intriguing properties. Here we provide design principles for inducing multiple topological states in (001) ($AM$O$_3$)$_1$/($AM'$O$_3$)$_1$ oxide superlattices. Aided by first-principles calculations and model analysis, we show that a (Sr$M$O3)$_1$/(Sr$M'$O$_3$)$_1$ superlattice ($M$ = Nb, Ta and $M'$ = Rh, Ir) is a strong topological insulator with $Z_2$ index (1;001). More remarkably, a (SrMoO3)$_1$/(SrIrO3)$_1$ superlattice exhibits multiple coexisting topological insulator (TI) and topological Dirac semi-metal (TDS) states. The TDS state has a pair of type-II Dirac points near the Fermi level and symmetry-protected Dirac node lines. The surface TDS Dirac cone is sandwiched by two surface TI Dirac cones in the energy-momentum space. The non-trivial topological properties arise from the band inversion between $d$ orbitals of two dissimilar transition metal atoms and a particular parity property of (001) superlattice geometry. Our work demonstrates how to induce nontrivial topological states in (001) perovskite oxide heterostructures by rational design.

cond-mat.mtrl-sci↗

arXiv2022

An electronic origin of charge order in infinite-layer nickelates

A charge order (CO) with a wavevector $\mathbf{q}\simeq\left(\frac{1}{3},0,0\right)$ is observed in infinite-layer nickelates. Here we use first-principles calculations to demonstrate a charge-transfer-driven CO mechanism in infinite-layer nickelates, which leads to a characteristic Ni$^{1+}$-Ni$^{2+}$-Ni$^{1+}$ stripe state. For every three Ni atoms, due to the presence of near-Fermi-level conduction bands, Hubbard interaction on Ni-$d$ orbitals transfers electrons on one Ni atom to conduction bands and leaves electrons on the other two Ni atoms to become more localized. We further derive a low-energy effective model to elucidate that the CO state arises from a delicate competition between Hubbard interaction on Ni-$d$ orbitals and charge transfer energy between Ni-$d$ orbitals and conduction bands. With physically reasonable parameters, $\mathbf{q}=\left(\frac{1}{3},0,0\right)$ CO state is more stable than uniform paramagnetic state and usual checkerboard antiferromagnetic state. Our work highlights the multi-band nature of infinite-layer nickelates, which leads to some distinctive correlated properties that are not found in cuprates.

cond-mat.str-el↗

arXiv2022

Pressure-induced superconductivity reentrant in transition metal dichalcogenide TiSe2

Through either elements intercalation or application of pressure, transition metal dichalcogenide 1T-TiSe2 exhibits superconductivity in proximity to a charge density wave (CDW) quantum critical point (QCP), thus providing an ideal avenue to study the correlation between the two symmetry-breaking exotic quantum electronic states. We report herein that, in addition to the well-known superconducting dome that emerges within the low pressure range of 2 - 4 GPa and peaks with the maximal Tc of about 1.8 K, the pressure induces another separate superconducting transition starting around 15 GPa with a substantially higher Tc that reaches 5.6 K at about 21.5 GPa. The high-pressure X-ray diffraction and Raman spectroscopy measurements unveil that the superconductivity reentrant is caused by a first-order structural phase transition (from P-3m1 space group to Pnma space group), which is also supported by the density functional theory calculation. A comparative theoretical calculation also reveals that the conventional phonon-mediated mechanism can account for the superconductivity of 1T-TiSe2 under low pressure, while the electron-phonon coupling of 4O-TiSe2 under high pressure is too weak to induce the superconductivity with a Tc as high as 5.6 K. This implies that the emergent superconductivity in the 4O-TiSe2 may have an unconventional origin. Our finding would open a new window toward the discovery of more exotic quantum states in transition metal dichalcogenides via high pressure.

cond-mat.supr-con↗

arXiv2022

Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications

This article summarizes recent work on the many-body (beyond density functional theory) electronic structure of layered rare-earth nickelates, both in the context of the materials themselves and in comparison to the high-temperature superconducting (high-$T_c$) layered copper-oxide compounds. It aims to outline the current state of our understanding of layered nickelates and to show how the analysis of these fascinating materials can shed light on fundamental questions in modern electronic structure theory. A prime focus is determining how the interacting physics defined over a wide energy range can be estimated and "downfolded" into a low energy theory that would describe the relevant degrees of freedom on the $\sim 0.5$ eV scale and that could be solved to determine superconducting and spin and charge density wave phase boundaries, temperature-dependent resistivities, and dynamical susceptibilities.

cond-mat.str-el↗

arXiv2021

Pressure-induced metal-insulator transition in oxygen-deficient LiNbO$_3$-type ferroelectrics

Hydrostatic pressure and oxygen vacancies usually have deleterious effects on ferroelectric materials because both tend to reduce their polarization. In this work we use first-principles calculations to study an important class of ferroelectric materials - LiNbO$_3$-type ferroelectrics (LiNbO$_3$ as the prototype), and find that in oxygen-deficient LiNbO$_{3-\delta}$, hydrostatic pressure induces an unexpected metal-insulator transition between 8 and 9 GPa. Our calculations also find that strong polar displacements persist in both metallic and insulating oxygen-deficient LiNbO$_{3-\delta}$ and the size of polar displacements is comparable to pristine LiNbO$_3$ under the same pressure. These properties are distinct from widely used perovskite ferroelectric oxide BaTiO$_3$, whose polarization is quickly suppressed by hydrostatic pressure and/or oxygen vacancies. The anomalous pressure-driven metal-insulator transition in oxygen-deficient LiNbO$_{3-\delta}$ arises from the change of an oxygen vacancy defect state. Hydrostatic pressure increases the polar displacements of oxygen-deficient LiNbO$_{3-\delta}$, which reduces the band width of the defect state and eventually turns it into an in-gap state. In the insulating phase, the in-gap state is further pushed away from the conduction band edge under hydrostatic pressure, which increases the fundamental gap. Our work shows that for LiNbO$_3$-type strong ferroelectrics, oxygen vacancies and hydrostatic pressure combined can lead to new phenomena and potential functions, in contrast to the harmful effects occurring to perovskite ferroelectric oxides such as BaTiO$_3$.

cond-mat.mtrl-sci↗

arXiv2021

Dynamical structural instability and its implication on the physical properties of infinite-layer nickelates

We use first-principles calculations to find that in infinite-layer nickelates $R$NiO$_2$, the widely studied tetragonal $P4/mmm$ structure is only dynamically stable for early lanthanide elements $R$ = La-Sm. For late lanthanide elements $R$ = Eu-Lu, an imaginary phonon frequency appears at $A=(\pi,\pi,\pi)$ point. For those infinite-layer nickelates, condensation of this phonon mode into the $P4/mmm$ structure leads to a more energetically favorable $I4/mcm$ structure that is characterized by an out-of-phase rotation of "NiO$_4$ square". Special attention is given to two borderline cases: PmNiO$_2$ and SmNiO$_2$, in which both the $P4/mmm$ structure and the $I4/mcm$ structure are local minima and the energy difference between the two structures can be fine-tuned by epitaxial strain. Compared to the $P4/mmm$ structure, $R$NiO$_2$ in the $I4/mcm$ structure has a substantially reduced Ni $d_{x^2-y^2}$ bandwidth, a smaller Ni $d$ occupancy, a "cleaner" Fermi surface with a lanthanide-$d$-derived electron pocket suppressed at $\Gamma$ point, and a decreased critical $U_{\textrm{Ni}}$ to stabilize long-range antiferromagnetic ordering. All these features imply enhanced correlation effects and favor Mott physics. Our work reveals the importance of structure-property relation in infinite-layer nickelates, in particular, the spontaneous "NiO$_4$ square" rotation provides a tuning knob to render $R$NiO$_2$ in the $I4/mcm$ structure a closer analogy to superconducting infinite-layer cuprates.

cond-mat.mtrl-sci↗

arXiv2021

A large modulation of electron-phonon coupling and an emergent superconducting dome in doped strong ferroelectrics

We use first-principles methods to study doped strong ferroelectrics (taking BaTiO$_3$ as a prototype). Here we find a strong coupling between itinerant electrons and soft polar phonons in doped BaTiO$_3$, contrary to Anderson/Blount's weakly coupled electron mechanism for "ferroelectric-like metals". As a consequence, across a polar-to-centrosymmetric phase transition in doped BaTiO$_3$, the total electron-phonon coupling is increased to about 0.6 around the critical concentration, which is sufficient to induce phonon-mediated superconductivity of about 2 K. Lowering the crystal symmetry of doped BaTiO$_3$ by imposing epitaxial strain can further increase the superconducting temperature via a sizable coupling between itinerant electrons and acoustic phonons. Our work demonstrates a viable approach to modulating electron-phonon coupling and inducing phonon-mediated superconductivity in doped strong ferroelectrics and potentially in polar metals. Our results also show that the weakly coupled electron mechanism for "ferroelectric-like metals" is not necessarily present in doped strong ferroelectrics.

cond-mat.mtrl-sci↗

arXiv2021

Manipulating Berry curvature of SrRuO3 thin films via epitaxial strain

Berry curvature plays a crucial role in exotic electronic states of quantum materials, such as intrinsic anomalous Hall effect. As Berry curvature is highly sensitive to subtle changes of electronic band structures, it can be finely tuned via external stimulus. Here, we demonstrate in SrRuO3 thin films that both the magnitude and sign of anomalous Hall resistivity can be effectively controlled with epitaxial strain. Our first-principles calculations reveal that epitaxial strain induces an additional crystal field splitting and changes the order of Ru d orbital energies, which alters the Berry curvature and leads to the sign and magnitude change of anomalous Hall conductivity. Furthermore, we show that the rotation of Ru magnetic moment in real space of tensile strained sample can result in an exotic nonmonotonic change of anomalous Hall resistivity with the sweeping of magnetic field, resembling the topological Hall effect observed in non-coplanar spin systems. These findings not only deepen our understanding of anomalous Hall effect in SrRuO3 systems, but also provide an effective tuning knob to manipulate Berry curvature and related physical properties in a wide range of quantum materials.

cond-mat.mtrl-sci↗