arXiv subjects

Yuanji Xu

Publications and source records attributed to Yuanji Xu.

At least 19 recordsLinked to original sources

arXiv2025

Local magnetic structure in fully and partially ordered V$_2$$X$Al Heusler alloys ($X$=Cr, Mn, Fe, Co, Ni)

Multicomponent Heusler alloys exhibit various magnetic properties arising from their diverse atomic compositions and crystal structures. Identifying the general physical principles that govern these behaviors is essential for advancing their potential in spintronic applications. In this work, we combine density functional theory with atomistic Monte Carlo simulations to investigate the magnetic ground states, finite-temperature magnetic transitions, and electronic structures of fully-ordered $L2_1$-, $XA$-type, and partially-ordered V$_2X$Al ($X=$ Cr, Mn, Fe, Co, Ni) Heusler alloys. We propose the concept of magnetic motifs, defined as V-$X$-V triangular pathway connected by the nearest-neighbor (NN) exchange interactions $J_{\mathrm{V-}X}$. Within this framework, the magnetic ground states and transition temperatures across the V$_2X$Al family can be consistently understood. The magnetic order is primarily governed by the NN $J_{\mathrm{V-}X}$ interactions in the triangular motifs, while the transition temperatures are additionally influenced by $J_{X-X}$ couplings. Furthermore, the magnetic motifs are still proven to be effective in our calculations on partially-ordered V$_2$$X$Al alloys from $L2_1$ to $XA$-type structures. Our results suggest that the concept of magnetic motifs provides a unifying principle for understanding magnetic ordering in V-based Heusler alloys and could serve as a candidate guide for exploring magnetism and designing advanced spintronic materials in a broader class of Heusler systems.

cond-mat.mtrl-sci↗

arXiv2025

The electronic structures, magnetic transition and Fermi surface instability of room-temperature altermagnet KV$_{2}$Se$_{2}$O

Altermagnetism has recently emerged as a distinct and fundamental class of magnetic order. Exploring its interplay with quantum phenomena such as unconventional superconductivity, density-wave instabilities, and many-body effects represents a compelling frontier. In this work, we theoretically confirm the presence of high-temperature metallic altermagnetism in KV$_2$Se$_2$O. We demonstrate that the anomalous metal-insulator-metal transition arises from a Lifshitz transition associated with Fermi surface reconstruction. The previously reported spin-density wave gap is found to lie below the Fermi level in our study and is now recognized to be attributed to the V-shaped density of states, originating from orbital-selective and sublattice-resolved half-metal-like behavior on a specific V atom. Furthermore, we identify the instability from the nesting of spin-momentum-locked two-dimensional Fermi surfaces, which induces the SDW state. These findings position KV$_2$Se$_2$O as a promising platform for investigating the interplay among altermagnetism, unconventional superconductivity, and density-wave order.

cond-mat.str-el↗

arXiv2025

Electronic structures and magnetism in van der Waals flat-band material Ni$_{3}$GeTe$_{2}$

The study of magnetism in two-dimensional materials has garnered significant interest, driven by fundamental investigations into low-dimensional magnetic phenomena and their potential for applications in spintronic devices. Through dynamical mean-field theory calculations, we demonstrate that Ni$_{3}$GeTe$_{2}$ exhibits flat-band characteristics resulting from the geometric frustration of its layered triangular lattice. These flat bands are further renormalized due to electronic correlation. Our calculations reveal that the magnetic order of Ni atoms is significantly influenced by both the Coulomb interaction and Hund's coupling, indicating that the physics of Ni atoms is situated in an intermediate region between Hundness and Mottness. Additionally, our results show that Ni atoms experience significant spin fluctuations in their local moments, maintaining paramagnetism at low temperatures. Furthermore, we investigate the effect of vacancies, finding a substantial suppression of the density of states at the Fermi level. The physical mechanisms uncovered by our study provide a comprehensive understanding of the novel properties exhibited in this material.

cond-mat.str-el↗

arXiv2025

Lattice distortion tuning resistivity invar effect in high entropy alloys

Materials with an ultra-low temperature coefficient of resistivity are desired for the temperature and flow sensors in high-precision electronic measuring systems. In this work, the Kubo-Greenwood formula, implemented in ab initio molecular dynamics simulations, is employed to predict the finite-temperature resistivity of multi-component alloys with severe lattice distortion. We observe a tiny change in resistivity over a wide temperature range in high-entropy alloys. The electronic resistivity invar effect in B2 Ni$_{25}$Co$_{25}$(HfTiZr)$_{50}$ Elinvar alloys results from a balance between intrinsic and residual resistivity. This effect is associated with atomic displacements from ideal lattice sites, which are caused by lattice thermal vibrations and chemical disorder-induced lattice distortions. It is further evidenced by a decrease in lattice distortion with temperature and changes in the electronic density of states.

cond-mat.mtrl-sci↗

arXiv2025

DFT+DMFT study on pressure-induced valence instability of CeCoSi

Rare-earth compounds RCoSi exhibit unique properties, with distinct structural behaviors depending on whether R is a light, middle or heavy rare-earth element. Among them, CeCoSi undergoes a structural phase transition under high pressure, with the phase transition pressure increasing as temperature rises. Some experimental studies suggest that the transition is closely related to the behavior of Ce-4f electrons. In this work, we systematically studied the evolution of the electronic structure of CeCoSi with temperature and pressure. First, we used the DFT+DMFT to calculate the energy-volume curve of CeCoSi, which was in good agreement with the experimental results and far superior to the DFT method. Next, we studied the electronic structure of CeCoSi under different pressures and temperatures using DFT+DMFT. Our results show that CeCoSi is a Kondo metal with hybridization of Ce-4f and Co-3d. As pressure increases, the renormalization factor Z of Ce-4f5/2 increases, the occupancy number of Ce-4f electrons decreases, and CeCoSi transitions to a mixed-valence state at ~5.5 GPa in 100 K. The pressure of the quantum phase transition PQ is slightly higher than the experimentally observed structural phase transition pressure PS, and the PQ increases with increasing temperature, which is consistent with the behavior of PS in experiment. In addition, the hybridization strength of Ce-4f in the mixed-valence state is significantly greater than in the Kondo metal state. Our results suggest that the valence instability of Ce-4f is the cause of the structural phase transition. As pressure increases, Ce-4f electrons delocalize and CeCoSi transitions to mixed-valence state. This valence instability may cause redistribution of electron density, thus inducing a structural phase transition. Our work reveals the cause of the structural phase transition of CeCoSi under high pressure.

cond-mat.str-el↗

arXiv2024

DFT+DMFT investigation of the magnetic phase transition in the itinerant ferromagnet Fe$_{3}$GaTe$_{2}$

Finding and designing ferromagnets that operate above room temperature is crucial in advancing high-performance spintronic devices. The pioneering van der Waals (vdW) ferromagnet Fe$_{3}$GaTe$_{2}$ has extended the way for spintronic applications by achieving a record-high Curie temperature among its analogues. However, the physical mechanism of increasing Curie temperature in this material still needs to be explored. Here, we systematically investigate the electronic structures and magnetic properties of Fe$_{3}$GaTe$_{2}$ as a function of temperature using strongly correlated calculations, reconciling the dual nature of $d$-electrons with both localization and itinerant characters. Significantly, our study reveals the emergence of quasi-particle flat bands driven by many-body interactions, which enhance magnetic stability through a positive feedback mechanism. Furthermore, our results demonstrate the hybridization of these flat bands at low temperatures, indicating the possible presence of heavy fermion behavior in this system. Our findings suggest that tunable flat bands near the Fermi level may serve as a key factor in realizing materials with high magnetic transition temperatures and strong magnetic anisotropy. This research provides a promising pathway for exploring next-generation spintronic devices utilizing vdW flat band systems.

cond-mat.mtrl-sci↗

arXiv2024

Mechanism of magnetic phase transition in correlated magnetic metal: insight into itinerant ferromagnet Fe$_{3-\delta}$GeTe$_2$

Developing a comprehensive magnetic theory for correlated itinerant magnets poses challenges due to the difficulty in reconciling both local moments and itinerant electrons. In this work, we investigate the microscopic process of magnetic phase transition in ferromagnetic metal Fe$_{3-\delta}$GeTe$_2$. We find that Hund's coupling is crucial for establishing ferromagnetic order. During the ferromagnetic transition, we observe the formation of quasiparticle flat bands and an opposing tendency in spectral weight transfer, primarily between the lower and upper Hubbard bands, across the two spin channels. Moreover, our results indicate that one of the inequivalent Fe sites exhibits Mott physics, while the other Fe site exhibits Hund's physics, attributable to their distinct atomic environments. We suggest that ferromagnetic order reduces spin fluctuations and makes flat bands near the Fermi level more distinct. The hybridization between the distinctly flat bands and other itinerant bands offers a possible way to form heavy fermion behavior in ferromagnets. The complex interactions of competing orders drive correlated magnetic metals to a new frontier for discovering outstanding quantum states.

cond-mat.str-el↗

arXiv2024

Correlated topological band structures of the kagome altermagnets Mn$_3X$ ($X=$ Sn, Ge, Ga)

The interplay of topological band structures and electronic correlations may lead to novel quantum phenomena with potential applications. First-principles calculations are critical for guiding experimental discoveries and interpretations, but often fail if electronic correlations cannot be properly treated. Here we show that this issue occurs also in the kagome altermagnets Mn$_3X$ ($X=$ Sn, Ge, Ga), which were believed to exhibit large anomalous Hall effect due to topological band structures with Weyl nodes near the Fermi energy. Our systematic investigations reveal critical importance of beyond-DFT treatments on three key aspects of their magnetic, electronic, and topological properties: (1) establishment of noncollinear altermagnetic orders, (2) weakly renormalized band structures in excellent agreement with angle-resolved photoemission spectroscopy experiment, and (3) sensitive tuning of the Weyl nodes. Our work provides a unified basis for understanding topological properties of the Mn$_3X$ family, which challenges previous experimental interpretations based on DFT band structures and predicts potentially higher anomalous Hall conductivity in Mn$_3$Ga under electron doping. This underscores the importance of a correlation-aware framework beyond DFT in understanding topological magnetic materials.

cond-mat.mtrl-sci↗

arXiv2023

Tunable positions of Weyl nodes via magnetism and pressure in the ferromagnetic Weyl semimetal CeAlSi

The noncentrosymmetric ferromagnetic Weyl semimetal CeAlSi with simultaneous space-inversion (SI) and time-reversal (TR) symmetry breaking provides a unique platform for the exploration of novel topological states. Here, by employing electrical and thermoelectrical transport, angle-resolved photoemission spectroscopy (ARPES), high-pressure techniques, and band calculations, we demonstrate that magnetism and pressure can serve as efficient parameters to tune the positions of Weyl nodes in CeAlSi. At ambient pressure, an anomalous Hall effect (AHE) and an anomalous Nernst effect (ANE) arise in the paramagnetic state, and then are enhanced when temperature approaches the ferromagnetic ordering temperature, evidencing magnetism facilitates the AHE/ANE. Such an enhancement of AHE/ANE can be ascribed to the tuning of the positions of Weyl nodes via magnetism. The ARPES measurements reveal that the ferromagnetism serves as a pivotal knob to tune the band structure of CeAlSi both in the bulk and on the surface. Such magnetism-tunable electronic structure has hitherto not been reported in other magnetic $R$Al$Pn$ ($R$ = rare earth elements, $Pn$ = Si, Ge) siblings, suggesting the great potential of controlling Weyl node positions in CeAlSi. Under pressure, an enhancement and a sign change of AHE are discovered. Based on band calculations, the evolution of AHE may root in the tuning of Weyl nodes via pressure. Moreover, multiple pressure-induced phase transitions are uncovered. These findings indicate that CeAlSi provides a unique and tunable platform for exploring exotic topological physics and electron correlations, as well as catering to an array of potential applications, such as spintronics and thermoelectrics.

cond-mat.mtrl-sci↗

arXiv2021

Mechanism of the insulator-to-metal transition and superconductivity in the spin liquid candidate NaYbSe$_2$ under pressure

The quantum spin liquid candidate NaYbSe$_2$ was recently reported to exhibit a Mott transition under pressure. Superconductivity was observed in the high-pressure metallic phase, raising the question concerning its relation with the low-pressure quantum spin liquid ground state. Here we combine the density functional theory and the dynamical mean-field theory to explore the underlying mechanism of the insulator-to-metal transition and superconductivity and establish an overall picture of its electronic phases under pressure. Our results suggest that NaYbSe$_2$ is a charge-transfer insulator at ambient pressure. Upon increasing pressure, however, the system first enters a semi-metallic state with incoherent Kondo scattering against coexisting localized Yb-$4f$ moments, and then turns into a heavy fermion metal. In between, there may exist a delocalization quantum critical point responsible for the observed non-Fermi liquid region with linear-in-$T$ resistivity. The insulator-to-metal transition is therefore a two-stage process. Superconductivity emerges in the heavy fermion phase with well-nested Yb-4$f$ Fermi surfaces, suggesting that spin fluctuations may play a role in the Cooper pairing. NaYbSe$_2$ might therefore be the 3rd Yb-based heavy-fermion superconductor with a very "high" $T_c$ than most heavy fermion superconductors.

cond-mat.str-el↗

arXiv2021

High-energy magnetic excitations from heavy quasiparticles in CeCu$_2$Si$_2$

Magnetic fluctuations is the leading candidate for pairing in cuprate, iron-based and heavy fermion superconductors. This view is challenged by the recent discovery of nodeless superconductivity in CeCu$_2$Si$_2$, and calls for a detailed understanding of the corresponding magnetic fluctuations. Here, we mapped out the magnetic excitations in \ys{superconducting (S-type)} CeCu$_2$Si$_2$ using inelastic neutron scattering, finding a strongly asymmetric dispersion for $E\lesssim1.5$~meV, which at higher energies evolve into broad columnar magnetic excitations that extend to $E\gtrsim 5$ meV. While low-energy magnetic excitations exhibit marked three-dimensional characteristics, the high-energy magnetic excitations in CeCu$_2$Si$_2$ are almost two-dimensional, reminiscent of paramagnons found in cuprate and iron-based superconductors. By comparing our experimental findings with calculations in the random-phase approximation,we find that the magnetic excitations in CeCu$_2$Si$_2$ arise from quasiparticles associated with its heavy electron band, which are also responsible for superconductivity. Our results provide a basis for understanding magnetism and superconductivity in CeCu$_2$Si$_2$, and demonstrate the utility of neutron scattering in probing band renormalization in heavy fermion metals.

cond-mat.str-el↗

arXiv2021

Quantum phase transitions and superconductivity in the pressurized heavy-fermion compound CeCuP2

The tilted balance among competing interactions can yield a rich variety of ground states of quantum matter. In most Ce-based heavy fermion systems, this can often be qualitatively described by the famous Doniach phase diagram, owing to the competition between the Kondo screening and the Ruderman-Kittel-Kasuya-Yoshida exchange interaction. Here, we report an unusual pressure-temperature phase diagram beyond the Doniach one in CeCuP2. At ambient pressure, CeCuP2 displays typical heavy-fermion behavior, albeit with a very low carrier density. With lowering temperature, it shows a crossover from a non Fermi liquid to a Fermi liquid at around 2.4 K. But surprisingly, the Kondo coherence temperature decreases with increasing pressure, opposite to that in most Ce-based heavy fermion compounds. Upon further compression, two superconducting phases are revealed. At 48.0 GPa, the transition temperature reaches 6.1 K, the highest among all Ce-based heavy fermion superconductors. We argue for possible roles of valence tuning and fluctuations associated with its special crystal structure in addition to the hybridization effect. These unusual phase diagrams suggest that CeCuP2 is a novel platform for studying the rich heavy fermions physics beyond the conventional Doniach paradigm.

cond-mat.str-el↗

arXiv2020

Observation of flat bands due to band hybridization in 3d-electron heavy-fermion compound CaCu3Ru4O12

We report angle-resolved photoemission spectroscopy and first-principles numerical calculations for the band structure evolution of the 3d heavy-fermion compound CaCu3Ru4O12. Below 200 K, we observed an emergent hybridization gap between the Cu 3d electron-like band and the Ru 4d hole-like band and the resulting flat band features near the Fermi energy centered around the Brillouin zone corner. Our results confirm the non-Kondo nature of CaCu3Ru4O12, in which the Cu 3dxy electrons are less correlated and not in the Kondo limit. Comparison between theory and experiment also suggests that other mechanism such as nonlocal interactions or spin fluctuations beyond the local dynamical mean-field theory may be needed in order to give a quantitative explanation of the peculiar properties in this material.

cond-mat.str-el↗

arXiv2019

Nearly-degenerate $p_x+ip_y$ and $d_{x^2-y^2}$ pairing symmetry in the heavy fermion superconductor YbRh$_2$Si$_2$

Recent discovery of superconductivity in YbRh$_2$Si$_2$ has raised particular interest in its pairing mechanism and gap symmetry. Here we propose a phenomenological theory of its superconductivity and investigate possible gap structures by solving the multiband Eliashberg equations combining realistic Fermi surfaces from first-principles calculations and a quantum critical form of magnetic pairing interactions. The resulting gap symmetry shows sensitive dependence on the in-plane propagation wave vector of the quantum critical fluctuations, suggesting that superconductivity in YbRh$_2$Si$_2$ is located on the border of $(p_x+ip_y)$ and $d_{x^2-y^2}$-wave solutions. This leads to two candidate phase diagrams: one has only a spin-triplet $(p_x+ip_y)$-wave superconducting phase; the other contains multiple phases with a spin-singlet $d_{x^2-y^2}$-wave state at zero field and a field-induced spin-triplet $(p_x+ip_y)$-wave state. In addition, the electron pairing is found to be dominated by the `jungle-gym' Fermi surface rather than the `doughnut'-like one, in contrast to previous thought. This requests a more elaborate and renewed understanding of the electronic properties of YbRh$_2$Si$_2$.

cond-mat.supr-con↗

arXiv2019

Quasi-two-dimensional Fermi surfaces and unitary spin-triplet pairing in the heavy fermion superconductor UTe$_2$

We report first-principles and strongly-correlated calculations of the newly-discovered heavy fermion superconductor UTe$_2$. Our analyses reveal three key aspects of its magnetic, electronic, and superconducting properties, that include: (1) a two-leg ladder-type structure with strong magnetic frustrations, which might explain the absence of long-range orders and the observed magnetic and transport anisotropy; (2) quasi-two-dimensional Fermi surfaces composed of two separate electron and hole cylinders with similar nesting properties as in UGe$_2$, which may potentially promote magnetic fluctuations and help to enhance the spin-triplet pairing; (3) a unitary spin-triplet pairing state of strong spin-orbit coupling at zero field, with point nodes presumably on the heavier hole Fermi surface along the $k_x$-direction, in contrast to the previous belief of non-unitary pairing. Our proposed scenario is in excellent agreement with latest thermal conductivity measurement and provides a basis for understanding the peculiar magnetic and superconducting properties of UTe$_2$.

cond-mat.str-el↗

arXiv2019

Realization of Kondo chain in CeCo$_2$Ga$_8$

We revisited the anisotropy of the heavy-fermion material CeCo$_2$Ga$_8$ by measuring the electrical resistivity and magnetic susceptibility along all the principal $\mathbf{a}$-, $\mathbf{b}$- and $\mathbf{c}$-axes. Resistivity along $\mathbf{c}$-axis ($ρ_c$) shows clear Kondo coherence below about 17 K, while both $ρ_{a}$ and $ρ_{b}$ remain incoherent down to 2 K. The magnetic anisotropy is well understood within the theoretical frame of crystalline electric field effect in combination with magnetic exchange interactions. We found the anisotropy ratio of these magnetic exchange interactions, $|J_{ex}^c/J_{ex}^{a,b}|$, reaches a large value of 4-5. We, therefore, firmly demonstrate that CeCo$_2$Ga$_8$ is a quasi-one-dimensional heavy-fermion compound both electrically and magnetically, and thus provide a realistic example of \textit{Kondo chain}.

cond-mat.str-el↗

arXiv2018

Anisotropic hybridization in a new Kondo lattice compound CeCoInGa$_3$

We report a detailed and comparative study of the single crystal CeCoInGa$_3$ in both experiment and theory. Resistivity measurements reveal the typical behavior of Kondo lattice with the onset temperature of coherence, $T^*\approx 50\,$K. The magnetic specific heat can be well fitted using a spin-fluctuation model at low temperatures, yielding a large Sommerfeld coefficient, $γ\approx172\,$mJ/mol K$^2$ at 6 K, suggesting that this is a heavy-fermion compound with a pronounced coherence effect. The magnetic susceptibility exhibits a broad field-independent peak at $T_χ$ and shows an obvious anisotropy within the $bc$ plane, reflecting the anisotropy of the coherence effect at high temperatures. These are compared with strongly correlated calculations combining first-principles band structure calculations and dynamical mean-field theory. Our results confirm the onset of coherence at about 50 K and reveal a similar anisotropy in the hybridization gap, pointing to a close connection between the hybridization strength of the low-temperature Fermi-liquid state and the high-temperature coherence effect.

cond-mat.str-el↗

arXiv2017

First-principles calculations of the magnetic and electronic structures of MnP under pressure

Manganese monophosphide (MnP) shows complicated magnetic states varying with both temperature and pressure. We calculate the magnetic and electronic structures of MnP at different pressures using first-principles methods and obtain spiral ground states whose propagation vector changes from the c-axis at low pressure to the b-axis at high pressure. In between, we find a ferromagnetic state, as observed in the experimental phase diagram. The propagation vector of the spiral states is found to vary nonmonotonically with pressure, consistent with neutron measurements. Our results indicate that the complicated magnetic phase diagram originates from a delicate competition between neighboring exchange interactions between the Mn-ions. At all pressures, the electronic structures indicate the existence of quasi-one-dimensional charge carriers, which appear in the ferromagnetic state and become gapped in the spiral state, and anisotropic three-dimensional charge carriers. We argue that this two-fluid behavior originates from the special crystal structure of MnP and may be relevant for understanding the pairing mechanism of the superconductivity at the border of the high pressure spiral phase.

cond-mat.supr-con↗