arXiv subjects

Yi-Heng Tian

Publications and source records attributed to Yi-Heng Tian.

8 recordsLinked to original sources

arXiv2026

Strain-driven orbital-selective reconstruction and bicollinear-to-stripe evolution in FeTe

FeTe, as a representative parent material among iron-based superconductors, provides an ideal platform for exploring the interplay among orbital-selective correlations, magnetism, and unconventional superconductivity. However, a unified picture of the correlated electronic structure and magnetism of FeTe under strain remains to be fully clarified. Here, combining density functional theory plus dynamical mean-field theory and Heisenberg model analysis, we uncover an orbital-selective reconstruction of the correlated electronic structure and reveal a strain-driven trajectory from bicollinear to stripe antiferromagnetism (AFM) via an intermediate competing staggered $n$-mer AFM regime in FeTe. Moderate strain gives rise to a regime where more coherent quasiparticles coexist with suppressed local moments. Further strain drives FeTe into an incoherent correlated regime with robust local moments and Fe-$3d_{z^2}$-dominated low-energy states. These results establish a strain-driven trajectory across distinct magnetic and correlated electronic states in FeTe.

cond-mat.supr-con↗

arXiv2026

$\texttt{iNORG}$: An open-source quantum impurity solver package based on the natural orbitals renormalization group

In the context of dynamical mean-field theory (DMFT) calculations for strongly correlated electron systems, quantum impurity solvers play a central computational role in treating correlated lattice models and realistic materials. Consequently, developing efficient and robust quantum impurity solvers remains a key challenge. In this paper, we present an open-source quantum impurity solver package based on the natural orbitals renormalization group (NORG) method, dubbed $\texttt{iNORG}$. This software delivers high accuracy with reduced computational cost by optimizing the bath representation using natural orbitals and incorporating advanced features such as efficient Hilbert space selection and efficient algorithms for computing Green's functions. We first introduce the basic principle of the NORG method and then discuss the implementation details. The software framework, major features, and installation procedure for $\texttt{iNORG}$ are explained as well. Finally, several simple examples are presented to demonstrate the usage of $\texttt{iNORG}$.

cond-mat.str-el↗

arXiv2026

Prediction of several Co-based La$_3$Ni$_2$O$_7$-like superconducting materials

High-temperature superconductivity has been found in Fe-, Ni-, and Cu-based compounds but has remained elusive in Co-based materials. The recent discovery of superconductivity in pressurized bilayer nickelate La$_3$Ni$_2$O$_7$ has renewed interest in related layered systems. Here, we predict several Co-based analogs that may realize similar physics. Electron doping of the high-pressure bilayer cobaltate La$_3$Co$_2$O$_7$ yields LaTh$_2$Co$_2$O$_7$, La$_3$Ni$_2$O$_5$Cl$_2$, and La$_3$Ni$_2$O$_5$Br$_2$, which exhibit closely related crystal structures and strongly correlated electronic states. Random-phase-approximation calculations reveal $s$-wave as the leading pairing symmetry in these compounds.

cond-mat.supr-con↗

arXiv2025

Low-energy interband Kondo bound states in orbital-selective Mott phases

Low-energy excitations in correlated electron systems may show intricate behaviors and provide essential insights into the dynamics of quantum states and phase transitions. Here, we study a typical half-filled two-orbital Hubbard model featuring the so-called holon-doublon (HD) low-energy excitations in the orbital-selective Mott phase (OSMP), where the principal form of the low-energy excitations has been considered to be a HD bound state. We employ standard single-site dynamical mean-field theory (DMFT), using NORG as an improved impurity solver to calculate the spectral functions at zero temperature. We show that the HD bound state gives an incomplete or even wrong picture for the low-energy excitations. Instead, the excitations are composed of a Kondo-like state in the wide band and a doublon in the narrow band, termed as inter-band Kondo-like (IBK) bound states. Remarkably, we find that, as the bandwidths of the two bands approach each other, anomalous IBK bound-state excitations appear in the metallic {\em wide} band. Our study provides a new picture for the low-energy excitations in the OSMP.

cond-mat.str-el↗

arXiv2025

Spin-orbit coupling effects on orbital-selective correlations in a three-orbital model

In ruthenate materials, non-Fermi liquid (NFL) phases have been observed. We used the natural orbitals renormalization group (NORG) method as an impurity solver for dynamical mean-field theory (DMFT) to study a three-orbital Kanamori-Hubbard model with crystal field splitting, set at a specific filling of 2/3, which serves as a minimal Hamiltonian for the ruthenates. We find that without spin-orbit coupling (SOC), increasing the electron interactions results in an orbital-selective Mott (OSM) state, where the half-filled $d_{xy}$ orbital becomes a Mott insulator (MI) while the three-quarter-filled $d_{xz/yz}$ orbitals form a singular Fermi liquid (SFL). The OSM state is destroyed by the small SOC, which causes the small hybridization between the $d_{xy}$ and $d_{xz/yz}$ orbitals, resulting in both the orbitals exhibiting an NFL behavior. The $d_{xy}$ orbital is close to an MI and the $d_{xz/yz}$ orbitals are close to an SFL state. They exhibit distinct electronic scattering rates.

cond-mat.str-el↗

arXiv2024

Non-Fermi liquid and antiferromagnetic correlations with hole doping in the bilayer two-orbital Hubbard model of La$_3$Ni$_2$O$_7$ at zero temperature

High-$T_c$ superconductivity (SC) was recently found in the bilayer material La$_3$Ni$_2$O$_7$ (La327) under high pressures. We study the bilayer two-orbital Hubbard model derived from the band structure of the La327. The model is solved by cluster dynamical mean-field theory (CDMFT) with natural orbitals renormalization group (NORG) as impurity solver at zero temperature, considering only normal states. With hole doping, we have observed sequentially the Mott insulator (Mott), pseudogap (PG), non-Fermi liquid (NFL), and Fermi liquid (FL) phases, with quantum correlations decreasing. The ground state of the La327 is in the NFL phase with Hund spin correlation, which transmits the Ni-$3d_{z^2}$ ($z$) orbital inter-layer AFM correlation to the Ni-$3d_{x^2-y^2}$ orbitals. When the $σ$-bonding state of the $z$ orbitals ($z+$) is no longer fully filled, the inter-layer antiferromagnetic (AFM) correlations weaken rapidly. At low pressures, the fully filled $z+$ band supports a strong inter-layer AFM correlations, potentially favoring short-range spin density wave (SDW) and suppressing SC. Hole doping at low pressures may achieve a similar effect to high pressures, under which the $z+$ band intersects with the Fermi level, and consequently the spin correlations weaken remarkably, potentially suppressing the possible short-range SDW and favoring SC.

cond-mat.str-el↗

arXiv2023

Correlation Effects and Concomitant Two-Orbital $s_\pm$-Wave Superconductivity in La$_3$Ni$_2$O$_7$ under High Pressure

Possible high-$T_c$ superconductivity (SC) has been found experimentally in the bilayer material La$_3$Ni$_2$O$_7$ under high pressure recently, in which the Ni-$3d_{3z^2-r^2}$ and $3d_{x^2-y^2}$ orbitals are expected to play a key role in the electronic structure and the SC. Here we study the two-orbital electron correlations and the nature of the SC using the bilayer two-orbital Hubbard model downfolded from the band structure of La3Ni2O7 in the framework of the dynamical mean-field theory. We find that each of the two orbitals forms $s_\pm$-wave SC pairing. Because of the nonlocal inter-orbital hoppings, the two-orbital SCs are concomitant and they transition to Mott insulating states simultaneously when tuning the system to half filling. The Hund's coupling induced local inter-orbital spin coupling enhances the electron correlations pronouncedly and is crucial to the SC.

cond-mat.supr-con↗

arXiv2022

Solving multiorbital dynamical mean-field theory using natural orbitals renormalization group

The natural orbitals renormalization group (NORG) has previously been proposed as an efficient numerical method for solving zero-temperature properties of multisite and multiorbital quantum impurity systems. Here, we implement the NORG as an impurity solver for dynamical mean-field theory (DMFT). In comparison with the exact diagonalization method, the NORG method can treat much more bath sites in an impurity model to which the DMFT maps a lattice model and can find accurate zero-temperature Matsubara and low-frequency retarded Green's functions. We demonstrate the effectiveness of this method on a two-orbital Hubbard model on the Bethe lattice and find successfully the orbital selective Mott transition with a Kondo resonance peak in the wide band and two holon-doublon bound state excitation peaks in the narrow band.

cond-mat.str-el↗