arXiv subjects

Zhefeng Lou

Publications and source records attributed to Zhefeng Lou.

17 recordsLinked to original sources

arXiv2025

Orbital-selective charge transfer drives two-step negative thermal expansion structural transitions in PbTa2Se4

The negative thermal expansion (NTE) effect has been found generally combined with structural phase transitions. However, the charge and orbital freedoms of the NTE has not been well studied. This study employs angle-resolved photoemission spectroscopy and first-principles calculations to elucidate the charge and orbital kinetics of the anomalous two-step negative thermal expansion structural phase transitions in PbTa2Se4. As the temperature decreases, each transition undergoes a similar block-layer sliding, although the charge transfer behaviors differ significantly. During the first transition, charge is mainly transferred from the Pb 6pz orbital to an M-shaped band below the Fermi level, barely altering the Fermi surface. In contrast, the second transition involves modifications to both the Fermi surface and charge-transfer orbitals, with charge selectively transferred from Pb 6px/py orbitals to Ta 5dz2 orbitals and a decrease of the Fermi pockets formed by Pb 6px/py orbitals. Furthermore, a small pressure can easily tune the base structure phase among the three phases and the corresponding superconductivity. Therefore, our findings reveal that the orbital-selective charge transfer drives the unusual structure transition in PbTa2Se4, offering new insights into the NTE mechanisms and providing a unique window to study the pressure-tuned superconductivity in this metal-intercalated transition chalcogenides.

cond-mat.mtrl-sci↗

arXiv2025

Quantum Geometric Origin of Strain-Tunable Giant Second-Harmonic Generation in Bi$_2$O$_2$X (X=S, Se, Te)

Two-dimensional (2D) materials with giant nonlinear optical (NLO) responses are essential for the development of advanced on-chip NLO devices. Using first-principles calculations, we predict a remarkable strain-induced enhancement of second-harmonic generation (SHG) in the high-performance 2D semiconductors Bi$_2$O$_2$X (X = S, Se, Te). The SHG susceptibilities of Bi$_2$O$_2$X under strain are on the order of 1~nm/V, rivalling the highest values reported among 2D materials. This giant SHG response originates from gauge-invariant geometric quantities, including the quantum metric, shift vector, and triple phase product. The strain also induces a bandgap variation in Bi$_2$O$_2$X. Intriguingly, in Bi$_2$O$_2$Te, strain-induced bandgap tuning drives a transition from a semiconductor to a half-metal, and ultimately to a polar metal. Our findings present a unique platform that combines strain-tunable bandgap engineering with exceptional NLO properties, while also highlighting the crucial role of quantum geometry in enhancing SHG.

cond-mat.mtrl-sci↗

arXiv2024

Phase engineering of giant second harmonic generation in Bi$_2$O$_2$Se

Two-dimensional (2D) materials with remarkable second-harmonic generation (SHG) hold promise for future on-chip nonlinear optics. Relevant materials with both giant SHG response and environmental stability are long-sought targets. Here, we demonstrate the enormous SHG from the phase engineering of a high-performance semiconductor, Bi$_2$O$_2$Se (BOS), under uniaxial strain. SHG signals captured in strained 20 nm-BOS films exceed those of NbOI$_2$ and NbOCl$_2$ of similar thickness by a factor of 10, and are four orders of magnitude higher than monolayer-MoS$_2$, resulting in a significant second-order nonlinear susceptibility on the order of 1 nm V$^{-1}$. Intriguingly, the strain enables continuous adjustment of the ferroelectric phase transition across room temperature. Consequently, an exceptionally large tunability of SHG, approximately six orders of magnitude, is achieved through strain or thermal modulation. This colossal SHG, originating from the geometric phase of Bloch wave functions and coupled with sensitive tunability through multiple approaches in this air-stable 2D semiconductor, opens new possibilities for designing chip-scale, switchable nonlinear optical devices.

cond-mat.mtrl-sci↗

arXiv2024

Superconducting diode effect and interference patterns in Kagome CsV3Sb5

The interplay among frustrated lattice geometry, nontrivial band topology and correlation yields rich quantum states of matter in Kagome systems. A series of recent members in this family, AV3Sb5 (A= K, Rb, Cs), exhibit a cascade of symmetry-breaking transitions, involving the 3Q chiral charge ordering, electronic nematicity, roton pair-density-wave and superconductivity. The nature of the superconducting order is yet to be resolved. Here, we report an indication of chiral superconducting domains with boundary supercurrents in intrinsic CsV3Sb5 flakes. Magnetic field-free superconducting diode effect is observed with polarity modulated by thermal histories, suggesting dynamical superconducting order domains in a spontaneous time-reversal symmetry breaking background. Strikingly, the critical current exhibits the double-slit superconducting interference patterns when subjected to an external magnetic field. Characteristics of the patterns are modulated by thermal cycling. These phenomena are proposed as a consequence of periodically modulated supercurrents flowing along certain domain boundaries constrained by fluxoid quantization. Our results imply a chiral superconducting order, opening a potential for exploring exotic physics, e.g. Majorana zero modes, in this intriguing topological Kagome system.

cond-mat.supr-con↗

arXiv2023

Clues to potential dipolar-Kondo and RKKY interactions in a polar metal

The coexistence of electric dipoles and itinerant electrons in a solid was postulated decades ago, before being experimentally established in several 'polar metals' during the last decade. Here, we report a concentration-driven polar-to-nonpolar phase transition in electron-doped BaTiO_3. Comparing our case with other polar metals, we find a particular threshold concentration (n*) linked to the dipole density (n_d). The universal ratio n_d/n*=8(0.6) suggests a common mechanism across different polar systems, possibly explained by a dipolar Ruderman-Kittel-Kasuya-Yosida theory. Moreover, in BaTiO_3, we observe enhanced thermopower and upturn on resistivity at low temperatures near n*, resembling the Kondo effect. We argue that local electric dipoles act as two-level-systems, whose fluctuations couple with surrounding electron clouds, giving rise to a potential dipolar-counterpart of the Kondo effect. Our findings unveil a mostly uncharted territory for exploring emerging physics associated with electron-dipole correlations, encouraging further theoretical work on dipolar-RKKY and Kondo interactions.

cond-mat.str-el↗

arXiv2023

Annealing-induced long-range charge density wave order in magnetic kagome FeGe: fluctuations and disordered structure

Charge density wave (CDW) in kagome materials with the geometric frustration is able to carry unconventional characteristics. Recently, a CDW has been observed below the antiferromagnetic order in kagome FeGe, in which magnetism and CDW are intertwined to form an emergent quantum ground state. However, the CDW is only short-ranged and the structural modulation originating from it has yet to be determined experimentally. Here we realize a long-range CDW order by post-annealing process, and resolve the structure model through single crystal x-ray diffraction. Occupational disorder of Ge resulting from short-range CDW correlations above $T_\mathrm{CDW}$ is identified from structure refinements. The partial dimerization of Ge along the $c$ axis is unveiled to be the dominant distortion for the CDW. Occupational disorder of Ge is also proved to exist in the CDW phase due to the random selection of partially dimerized Ge sites. Our work provides useful insights for understanding the unconventional nature of the CDW in FeGe.

cond-mat.str-el↗

arXiv2023

Achieving ferroelectricity in a centrosymmetric high-performance semiconductor by strain engineering

Phase engineering by strains in 2D semiconductors is of great importance for a variety of applications. Here, we present a study of strain induced ferroelectric (FE) transition on bismuth oxyselenide (Bi$_2$O$_2$Se) films, a high-performance (HP) semiconductor for next-generation electronics. Bi$_2$O$_2$Se is non-FE at ambient. Upon a loading force $\gtrsim 400$ nN, piezoelectric force responses exhibit butterfly loops on magnitude and 180$^\textrm{o}$ phase switching. By carefully ruling out extrinsic factors, these features are attributed to a transition to FE phase. The transition is further proved by the appearance of a sharp peak on optical second harmonic generation under an uniaxial strain. Fundamentally, solids with paraelectric at ambient and FE under strains are scarce. FE transition is discussed with the help of first-principle calculations and theoretical simulations. The switching of FE polarization acts as a knob for Schottky barrier engineering at contacts and serves as basis for a memristor with a huge switching ratio of 10$^6$. Our work endows a new degree of freedom to a HP electronic/optoelectronic semiconductor and the integration of FE and HP semiconductivity paving the way for multiple exciting functionalities, including HP neuromorphic computation and bulk piezophotovoltaic.

cond-mat.mtrl-sci↗

arXiv2021

Commensurate stacking phase transitions in an intercalated transition metal dichalcogenide

Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material properties. Herein, the growth of Pb intercalated TMDCs--Pb(Ta$_{1+x}$Se$_2$)$_2$, the first 124-phase, is reported. Pb(Ta$_{1+x}$Se$_2$)$_2$ exhibits a unique two-step first-order structural phase transition at around 230 K. The transitions are solely associated with the stacking degree of freedom, evolving from a high temperature phase with ABC stacking and symmetry $R3m$ to an intermediate phase with AB stacking and $P3m1$, and finally to a low temperature phase with again symmetry $R3m$, but with ACB stacking. Each step involves a rigid slide of building blocks by a vector [1/3, 2/3, 0]. Intriguingly, gigantic lattice contractions occur at the transitions on warming. At low temperature, bulk superconductivity with $T_\textrm{c}\approx$ 1.8 K is observed. The underlying physics of the structural phase transitions are discussed from first-principle calculations. The symmetry analysis reveals topological nodal lines in the band structure. Our results demonstrate the possibility to realize higher order metal intercalated phases of TMDCs, advance our knowledge of polymorphic transitions and may inspire stacking order engineering in TMDCs and beyond.

cond-mat.mtrl-sci↗

arXiv2021

Thermoelectric properties of Bi2O2Se single crystals

Bismuth oxyselenide (Bi$_2$O$_2$Se) attracts great interest as a potential n-type complement to p-type thermoelectric oxides in practical applications. Previous investigations were generally focused on polycrystals. Here, we performed a study on the thermoelectric properties of Bi$_2$O$_2$Se single crystals. Our samples exhibit electron mobility as high as 250 cm$^2.$V$^{-1}$.s$^{-1}$ and thermal conductivity as low as $2$ W.m$^{-1}$.K$^{-1}$ near room temperature. The maximized figure of merit is yielded to be 0.188 at 390 K, higher than that of polycrystals. Consequently, a rough estimation of the phonon mean free path ($\ell_\textrm{ph}$) from the kinetic model amounts to 12 $Å$ at 390 K and follows a $T^{-1}$ behavior. An extrapolation of $\ell_\textrm{ph}$ to higher temperatures indicates that this system approaches the Ioffe-Regel limit at about 1100 K. In light of the phonon dispersions, we argue that the ultralow $\ell_\textrm{ph}$ is attributed to intense anharmonic phonon-phonon scattering, including Umklapp process and acoustic to optical phonon scattering. Our results suggest that single crystals provide a further improvement of thermoelectric performance of Bi$_2$O$_2$Se.

cond-mat.mtrl-sci↗

arXiv2021

Large Magnetoresistance and Nontrivial Berry Phase in Nb3Sb Crystals with A15 Structure

Compounds with the A15 structure have attracted extensive attention due to their superconductivity and nontrivial topological band structure. We have successfully grown Nb$_3$Sb single crystals with a A15 structure and systematically measured the longitudinal resistivity, Hall resistivity and quantum oscillations in magnetization. Similar to other topological trivial/nontrivial semimetals, Nb$_3$Sb, exhibits large magnetoresistance (MR) at low temperatures (717$\%$, 2 K and 9 T), unsaturating quadratic field dependence of MR and up-turn behavior in $ρ_{xx}$(\emph{T}) curves under magnetic field, which is considered to result from a perfect hole-electron compensation, as evidenced by the Hall resistivity measurements. The nonzero Berry phase obtained from the de-Hass van Alphen (dHvA) oscillations demonstrates that Nb$_3$Sb is topologically nontrivial. These results indicate that Nb$_{3}$Sb superconductor is also a semimetal with large MR and nontrivial Berry phase, indicating that Nb$_{3}$Sb may be another platform to search for Majorana zero-energy mode.

cond-mat.supr-con↗

arXiv2021

Extremely large magnetoresistance in the "ordinary" metal ReO3

The extremely large magnetoresistance (XMR) observed in many topologically nontrivial and trivial semimetals has attracted much attention in relation to its underlying physical mechanism. In this paper, by combining the band structure and Fermi surface (FS) calculations with the Hall resistivity and de Haas-Van Alphen (dHvA) oscillation measurements, we studied the anisotropy of magnetoresistance (MR) of ReO$_3$ with a simple cubic structure, an "ordinary" nonmagnetic metal considered previously. We found that ReO$_3$ exhibits almost all the characteristics of XMR semimetals: the nearly quadratic field dependence of MR, a field-induced upturn in resistivity followed by a plateau at low temperatures, high mobilities of charge carriers. It was found that for magnetic field \emph{H} applied along the \emph{c} axis, the MR exhibits an unsaturated \emph{H}$^{1.75}$ dependence, which was argued to arise from the complete carrier compensation supported by the Hall resistivity measurements. For \emph{H} applied along the direction of 15$^\circ$ relative to the \emph{c} axis, an unsaturated \emph{H}$^{1.90}$ dependence of MR up to 9.43~$\times$~$10^3$$\%$ at 10~K and 9~T was observed, which was explained by the existence of electron open orbits extending along the $k_{x}$ direction. Two mechanisms responsible for XMR observed usually in the semimetals occur also in the simple metal ReO$_3$ due to its peculiar FS (two closed electron pockets and one open electron pocket), once again indicating that the details of FS topology are a key factor for the observed XMR in materials.

cond-mat.str-el↗

arXiv2020

Magnetoresistance and Kondo effect in the nodal-line semimetal VAs$_2$

We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity $ρ_{xx}(T,H)$, Hall resistivity $ρ_{xy}(T,H)$, and magnetic susceptibility as a function of temperature and various magnetic fields for VAs$_2$ with a monoclinic crystal structure. The band structure calculations show that VAs$_2$ is a nodal-line semimetal when spin-orbit coupling is ignored. The emergence of a minimum at around 11 K in $ρ_{xx}(T)$ measured at $H$ = 0 demonstrates that an additional magnetic impurity (V$^{4+}$, $S$ = 1/2) occurs in VAs$_2$ single crystals, evidenced by both the fitting of $ρ_{xx}(T)$ data and the susceptibility measurements. It was found that a large positive magnetoresistance (MR) reaching 649\% at 10 K and 9 T, its nearly quadratic field dependence, and a field-induced up-turn behavior of $ρ_{xx}(T)$ emerge also in VAs$_2$, although MR is not so large due to the existence of additional scattering compared with other topological nontrival/trival semimetals. The observed properties are attributed to a perfect charge-carrier compensation, which is evidenced by both calculations relying on the Fermi surface and the Hall resistivity measurements. These results indicate that the compounds containing V ($3d^3 4s^2$) element as a platform for studying the influence of magnetic impurities to the topological properties.

cond-mat.str-el↗

arXiv2020

Bulk Superconductivity in the Dirac Semimetal TlSb

A feasible strategy to realize the Majorana fermions is searching for a simple compound with both bulk superconductivity and Dirac surface states. In this paper, we performed calculations of electronic band structure, the Fermi surface and surface states, as well as measured the resistivity, magnetization, specific heat for TlSb compound with a CsCl-type structure. The band structure calculations show that TlSb is a Dirac semimetal when spin-orbit coupling is taken into account. Meanwhile, we first found that TlSb is a type-II superconductor with $T_c$ = 4.38 K, $H_{c1}$(0) = 148 Oe, $H_{c2}$(0) = 1.12 T and $κ_{GL}$ = 10.6, and confirmed it to be a moderately coupled s-wave superconductor. Although we can not determine which bands near the Fermi level $E_F$ to be responsible for superconductivity, its coexistence with the topological surface states implies that TlSb compound may be a simple material platform to realize the fault-tolerant quantum computations.

cond-mat.supr-con↗

arXiv2020

Metamagnetic transitions and anomalous magnetoresistance in EuAg$_4$As$_2$ single crystal

In this paper, the magnetic and transport properties were systematically studied for EuAg$_4$As$_2$ single crystals, crystallizing in a centrosymmetric trigonal CaCu$_4$P$_2$ type structure. It was confirmed that two magnetic transitions occur at $\textit{T}$$_{N1}$ = 10 K and $\textit{T}$$_{N2}$ = 15 K, respectively. With the increasing field, the two transitions are noticeably driven to lower temperature. At low temperatures, applying a magnetic field in the $\textit{ab}$ plane induces two successive metamagnetic transitions. For both $\textit{H}$ $\parallel$ $\textit{ab}$ and $\textit{H}$ $\parallel$ $\textit{c}$, EuAg$_4$As$_2$ shows a positive, unexpected large magnetoresistance (up to 202\%) at low fields below 10 K, and a large negative magnetoresistance (up to -78\%) at high fields/intermediate temperatures. Such anomalous field dependence of magnetoresistance may have potential application in the future magnetic sensors. Finally, the magnetic phase diagrams of EuAg$_{4}$As$_{2}$ were constructed for both $\textit{H}$ $\parallel$ $\textit{ab}$ and $\textit{H}$ $\parallel$ $\textit{c}$.

cond-mat.mtrl-sci↗

arXiv2020

Linear and quadratic magnetoresistance in the semimetal SiP2

Multiple mechanisms for extremely large magnetoresistance (XMR) found in many topologically nontrivial/trivial semimetals have been theoretically proposed, but experimentally it is unclear which mechanism is responsible in a particular sample. In this article, by the combination of band structure calculations, numerical simulations of magnetoresistance (MR), Hall resistivity and de Haas-van Alphen (dHvA) oscillation measurements, we studied the MR anisotropy of SiP$_{2}$ which is verified to be a topologically trivial, incomplete compensation semimetal. It was found that as magnetic field, $H$, is applied along the $a$ axis, the MR exhibits an unsaturated nearly linear $H$ dependence, which was argued to arise from incomplete carriers compensation. For the $H$ $\parallel$ [101] orientation, an unsaturated nearly quadratic $H$ dependence of MR up to 5.88 $\times$ 10$^{4}$$\%$ (at 1.8 K, 31.2 T) and field-induced up-turn behavior in resistivity were observed, which was suggested due to the existence of hole open orbits extending along the $k_{x}$ direction. Good agreement of the experimental results with the simulations based on the calculated Fermi surface (FS) indicates that the topology of FS plays an important role in its MR.

cond-mat.mtrl-sci↗

arXiv2020

Large magnetoresistance and non-zero Berry phase in the nodal-line semimetal MoO2

We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity rhoxx(T,H), Hall resistivity rhoxy(T,H) and quantum oscillations of the magnetization as a function of temperature at various magnetic fields for MoO2 with monoclinic crystal structure. The band structure calculations show that MoO2 is a nodal-line semimetal when spin-orbit coupling is ignored. It was found that a large magnetoresistance reaching 5.03x10^4% at 2 K and 9 T, its nearly quadratic field dependence and a field-induced up-turn behavior of rhoxx(T), the characteristics common for many topologically non-trivial as well as trivial semimetals, emerge also in MoO2. The observed properties are attributed to a perfect charge-carrier compensation, evidenced by both calculations relying on the Fermi surface topology and the Hall resistivity measurements. Both the observation of negative magnetoresistance for magnetic field along the current direction and the non-zero Berry phase in de Haas-van Alphen measurements indicate that pairs of Weyl points appear in MoO2, which may be due to the crystal symmetry breaking. These results highlight MoO2 as a new platform materials for studying the topological properties of oxides.

cond-mat.mtrl-sci↗

arXiv2018

Extremely large magnetoresistance in topologically trivial semimetal $α$-WP$_2$

Extremely large magnetoresistance (XMR) was recently discovered in many non-magnetic materials, while its underlying mechanism remains poorly understood due to the complex electronic structure of these materials. Here, we report an investigation of the $α$-phase WP$_2$, a topologically trivial semimetal with monoclinic crystal structure (C2/m), which contrasts to the recently discovered robust type-II Weyl semimetal phase in $β$-WP$_2$. We found that $α$-WP$_2$ exhibits almost all the characteristics of XMR materials: the near-quadratic field dependence of MR, a field-induced up-turn in resistivity following by a plateau at low temperature, which can be understood by the compensation effect, and high mobility of carriers confirmed by our Hall effect measurements. It was also found that the normalized MRs under different magnetic fields has the same temperature dependence in $α$-WP$_2$, the Kohler scaling law can describe the MR data in a wide temperature range, and there is no obvious change in the anisotropic parameter $γ$ value with temperature. The resistance polar diagram has a peanut shape when field is rotated in $\textit{ac}$ plane, which can be understood by the anisotropy of Fermi surface. These results indicate that both field-induced-gap and temperature-induced Lifshitz transition are not the origin of up-turn in resistivity in the $α$-WP$_2$ semimetal. Our findings establish $α$-WP$_2$ as a new reference material for exploring the XMR phenomena.

cond-mat.str-el↗