arXiv subjects

Guo-Xiang Zhi

Publications and source records attributed to Guo-Xiang Zhi.

8 recordsLinked to original sources

arXiv2026

Coupled Spin-Density-Wave and Bond-Order Driven Metal-Insulator Transition in Altermagnetic CsCr$_2$S$_2$O

A metal-insulator transition (MIT) driven by bond order (BO) coupled with a secondary spin-density wave (SDW) is identified in CsCr$_2$S$_2$O. Such coupling is enabled as a result of the broken time-reversal symmetry due to the pre-existing C-type antiferromagnetic (C-AFM) order. First-principles calculations reveal an orbital-selective physics that Cr-$d_{yz}$ orbitals form local moments and establish the altermagnetic order, while the Cr-$d_{xz}$ orbitals remain metallic and hybridize with S-$p_z$. Thus the low-energy physics is governed by the Cr-$d_{xz}$ and S-$p_z$ orbitals. On-site interactions then enhance a secondary SDW ($s$SDW) instability of the itinerant $d_{xz}$ electrons, which couples to the Cr-$d_{xz}$-S-$p_z$ bonding order. The resulting coupled $s$SDW-BO simultaneously produces experimentally observed structural distortion, charge disproportionation, local Cr-moment modulation, and gap opening. Our results establish an orbital-selective mechanism upon which pre-existing altermagnetism and electronic correlations cooperate to drive a structural MIT.

cond-mat.str-el↗

arXiv2025

Altermagnetic Ground State in Distorted Kagome Metal CsCr$_3$Sb$_5$

The CsCr$_3$Sb$_5$ exhibits superconductivity in close proximity to a density-wave (DW) like ground state at ambient pressure\cite{Liu:2024aa}, however details of the DW is still elusive. Using first-principles density-functional calculations, we found its ground state to be a $4\times2$ altermagnetic spin-density-wave (SDW) at ambient pressure, with an averaged effective moment of $\sim$1.7$μ_B$/Cr. The magnetic long range order is coupled to the lattice, generating 4$a_0$ structural modulation. Multiple competing SDW phases are present and energetically close, suggesting strong magnetic fluctuation at finite temperature. The electronic states near Fermi level are dominated by Cr-3$d$ orbitals, and the kagome flat bands are closer to the Fermi level than those in the $A$V$_3$Sb$_5$ family in paramagnetic state. When external pressure is applied, the energy differences between competing orders and structural modulations are suppressed. Yet, the magnetic fluctuation remains present and important even at high pressure because the high-symmetry kagome lattice is unstable in nonmagnetic phase up to 30 GPa. Our results suggest the crucial role of magnetism to stabilize the crystal structure, under both ambient and high pressure.

cond-mat.supr-con↗

arXiv2022

Superconductivity in the nodal-line compound La$_3$Pt$_3$Bi$_4$

Owing to the specific topological states in nodal-line semimetals, novel topological superconductivity is expected to emerge in these systems. In this letter, by combination of the first-principles calculations and resistivity, susceptibility and specific heat measurements, we demonstrate that La$_3$Pt$_3$Bi$_4$ is a topologically nontrivial nodal-ring semimetal protected by the gliding-mirror symmetry even in the presence of spin-orbit coupling. Meanwhile, we discover bulk superconductivity with a transition temperature of $\sim$1.1 K, and an upper critical field of $\sim$0.41 T. These findings demonstrate that La$_3$Pt$_3$Bi$_4$ provides a material platform for studying novel superconductivity in the nodal-ring system.

cond-mat.supr-con↗

arXiv2021

WannSymm: A symmetry analysis code for Wannier orbitals

We derived explicit expressions of symmetry operators on Wannier basis, and implemented these operators in WannSymm software. Based on this implementation, WannSymm can i) symmetrize the real-space Hamiltonian output from Wannier90 code, ii) generate symmetry operators of the little group at a specific k-point, and iii) perform symmetry analysis for Wannier band structure. In general, symmetrized Hamiltonians yield improved results compared with the original ones when they are employed for nodal structure searching, surface Green's function calculations, and other model calculations.

cond-mat.mtrl-sci↗

arXiv2021

Prediction of Spin Polarized Fermi Arcs in Quasiparticle Interference of CeBi

We predict that CeBi in the ferromagnetic state is a Weyl semimetal. Our calculations within density functional theory show the existence of two pairs of Weyl nodes on the momentum path $(0, 0, k_z)$ at $15$ meV} above and $100$ meV below the Fermi level. Two corresponding Fermi arcs are obtained on surfaces of mirror-symmetric (010)-oriented slabs at $E=15$ meV and both arcs are interrupted into three segments due to hybridization with a set of trivial surface bands. By studying the spin texture of surface states, we find the two Fermi arcs are strongly spin-polarized but in opposite directions, which can be detected by spin-polarized ARPES measurements. Our theoretical study of quasiparticle interference (QPI) for a nonmagnetic impurity at the Bi site also reveals several features related to the Fermi arcs. Specifically, we predict that the spin polarization of the Fermi arcs leads to a bifurcation-shaped feature only in the spin-dependent QPI spectrum, serving as a fingerprint of the Weyl nodes.

cond-mat.str-el↗

arXiv2020

Coexistence of nontrivial topological properties and strong ferromagnetic fluctuations in $A_2$Cr$_3$As$_3$ ($A$=Na, K, Rb and Cs)

Superconductivity in crystals without inversion symmetry has received extensive attention due to its unconventional pairing and possible nontrivial topological properties. Using first-principles calculations, we systemically study the electronic structure of noncentrosymmetric superconductors $A_2$Cr$_3$As$_3$ ($A$=Na, K, Rb and Cs). Topologically protected triply degenerate points connected by one-dimensional arcs appear along the $C_{3}$ axis, coexisting with strong ferromagnetic (FM) fluctuations in the non-superconducting state. Within random phase approximation, our calculations show that strong enhancements of spin fluctuations are present in K$_2$Cr$_3$As$_3$ and Rb$_2$Cr$_3$As$_3$, and are substantially reduced in Na$_2$Cr$_3$As$_3$ and Cs$_2$Cr$_3$As$_3$. Symmetry analysis of spin-orbit coupling $g_{k}$ suggests that the arc surface states might remain stable in the superconducting state, giving rise to possible nontrivial topological properties.

cond-mat.supr-con↗

arXiv2020

From Trivial Kondo Insulator Ce$_3$Pt$_3$Bi$_4$ to Topological Nodal-line Semimetal Ce$_3$Pd$_3$Bi$_4$

Using the density functional theory combined with dynamical mean-field theory, we have performed systematic study of the electronic structure and its band topology properties of Ce$_3$Pt$_3$Bi$_4$ and Ce$_3$Pd$_3$Bi$_4$. At high temperatures ($\sim$290K), the electronic structures of both compounds resemble the open-core 4$f$ density functional calculation results. For Ce$_3$Pt$_3$Bi$_4$, clear hybridization gap can be observed below 72K, and its coherent momentum-resolved spectral function below 18K exhibits an topologically trivial indirect gap of $\sim$6 meV and resembles density functional band structure with itinerant 4$f$ state. For Ce$_3$Pd$_3$Bi$_4$, no clear hybridization gap can be observed down to 4K, and its momentum-resolved spectral function resembles electron-doped open-core 4$f$ density functional calculations. The band nodal points of Ce$_3$Pd$_3$Bi$_4$ at 4K are protected by the gliding-mirror symmetry and form ring-like structure. Therefore, the Ce$_3$Pt$_3$Bi$_4$ compound is topologically trivial Kondo insulator while the Ce$_3$Pd$_3$Bi$_4$ compound is topological nodal-line semimetal.

cond-mat.str-el↗

arXiv2016

Electronic structures of transition metal dipnictides $XPn_2$ ($X$=Ta, Nb; $Pn$=P, As, Sb)

The electronic structures and topological properties of transition metal dipnictides $XPn_2$ ($X$=Ta, Nb; $Pn$=P, As, Sb) have been systematically studied using first-principles calculations. In addition to small bulk Fermi surfaces, the band anticrossing features near the Fermi level can be identified from band structures without spin-orbit coupling, leading to nodal lines in all these compounds. Inclusion of spin-orbit coupling gaps out these nodal lines leaving only a pair of disentangled electron/hole bands crossing the Fermi level. Therefore, the low energy physics can be in general captured by the corresponding two band model with several isolated small Fermi pockets. Detailed analysis of the Fermi surfaces suggests that the arsenides and NbSb$_2$ are nearly compensated semimetals while the phosphorides and TaSb$_2$ are not. Based on the calculated band parities, the electron and hole bands are found to be weakly topological non-trivial giving rise to surface states. As an example, we presented the surface-direction-dependent band structure of the surfaces states in TaSb$_2$.

cond-mat.mtrl-sci↗