89 citations · 713 across the 40 of their papers we have counts for
40 papers
A DFT+DMFT study of the electronic structure of Samarium
Shengsong Xu, Zhenfeng Ouyang, Li Huang +1
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigate…
Novel correlated 5f electronic states in cubic AnSn3 (An=U, Np, Pu) intermetallics
Haiyan Lu, Li Huang
The intricate interplay between itinerant-localized 5f states and strongly correlated electronic states have been systematically investigated in isostructural actinide compounds An…
Quasiparticle multiplets and 5f electronic correlation in prototypical plutonium borides
Haiyan Lu, Li Huang
To elucidate the localized-itinerant dual nature and orbital dependent correlations of Pu-5f valence electrons in plutonium borides (PuBx, x=1, 2, 6, 12), the electronic structures…
Unraveling exotic 5 states and paramagnetic phase of PuSn
Haiyan Lu, Li Huang
Plutonium-based compounds establish an ideal platform for exploring the interplay between long-standing itinerant-localized 5 states and strongly correlated electronic states. I…
Site selective 5 electronic correlations in -uranium
Ruizhi Qiu, Liuhua Xie, Li Huang
We studied the electronic structure of -uranium, which has five non-equivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard- correcti…
Temperature-driven hidden 5f itinerant-localized crossover in heavy-fermion compound PuIn3
Haiyan Lu, Li Huang
The temperature-dependent evolution pattern of 5f electrons helps to elucidate the long-standing itinerant-localized dual nature in plutonium-based compounds. In this work, we inve…
Collapse of quasiparticle multiplets and itinerant-localized crossovers in cubic phase PuGa
Li Huang, Haiyan Lu
The physical properties of plutonium and plutonium-based intermetallic compounds are extremely sensitive to temperature, pressure, and chemical alloying. A celebrated example is th…
Temperature dependence of correlated electronic states in archetypal kagome metal CoSn
Li Huang, Haiyan Lu
Hexagonal CoSn is a newly-discovered frustrated kagome metal. It shows close-to-textbook flat bands and orbital-selective Dirac fermions, which are largely associated with its stro…
Protracted Kondo screening and kagome bands in heavy-fermion metal CeAl
Li Huang, Haiyan Lu
CeAl is an archetypal heavy-fermion compound with multiple crystalline phases. Here, we try to investigate its electronic structures in the hexagonal phase (-CeAl) a…
Signatures of Hundness in Kagome Metals
Li Huang, Haiyan Lu
By means of the density functional theory in combination with the dynamical mean-field theory, we tried to examine the electronic structure of hexagonal FeGe, in which the Fe atoms…
Reexaming the ground state and magnetic properties of curium dioxide
Li Huang, Ruofan Chen, Haiyan Lu
The ground state electronic structure and magnetic behaviors of curium dioxide (CmO) are controversial. In general, the formal valence of Cm ions in CmO should be tetra…
Emergence of quasiparticle multiplets in curium
Li Huang, Ruofan Chen, Haiyan Lu
A combination of the density functional theory and the single-site dynamical mean-field theory is employed to study the electronic structures of various allotropes of elemental cur…
Nature of the 5 electronic structure of plutonium
Li Huang, Haiyan Lu
Plutonium (Pu), in which the 5 valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly…
Unraveling the 4f electronic structures of cerium monopnictides
Haiyan Lu, Li Huang
In order to unveil the 4f electronic structures in cerium monopnictides (CeX, where X = N, P, As, Sb, and Bi), we employed a state-of-the-art first-principles many-body approach, n…
Effective Coulomb interaction in actinides from linear response approach
Ruizhi Qiu, Bingyun Ao, Li Huang
The effective on-site Coulomb interaction (Hubbard ) between 5 electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using…
Itinerant-localized crossover and orbital dependent correlations for 4 electrons in cerium-based ternary 122 compounds
Haiyan Lu, Li Huang
The electronic structures of cerium-based ternary 122 compounds CeSi, where Ru, Rh, Pd, and Ag, are investigated systematically by using the density functional t…
Pressure-Driven 5 Localized-Itinerant Transition and Valence Fluctuation in Californium
Li Huang, Haiyan Lu
A combination of the density functional theory and the single-site dynamical mean-field theory is employed to study the pressure dependence of electronic structure for cubic phase…
Electronic structure of cerium: A comprehensive first-principles study
Li Huang, Haiyan Lu
Cerium, in which the 4 valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical prope…
Natural Orbital-Based Lanczos Method for Anderson Impurity Models
Sheng Bi, Li Huang, Ning-Hua Tong
We implement the Lanczos algorithm on natural orbital basis to solve the zero-temperature Green's function of Anderson impurity models, following the work of Y. Lu, M. Höppner, O.…
QIST v0.7: An open source continuous-time quantum Monte Carlo impurity solver toolkit
Li Huang
In this paper, we present a new version of the QIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong…
Orbital-selective thermalization plateau in the mass imbalanced Hubbard model
Liang Du, Li Huang, Gregory A. Fiete
We use time-dependent non-equilibrium dynamical mean-field theory with weak-coupling auxiliary-field continuous time quantum Monte Carlo as an impurity solver to study the thermali…
Electronic correlations of element cerium under high pressure
Haiyan Lu, Li Huang
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of , , and -Ce which only ex…
A "hidden" transition in heavy fermion compound CeB at 20 K?
Haiyan Lu, Li Huang
The temperature-dependent electronic structures of heavy fermion compound CeB are investigated thoroughly by means of the combination of density functional theory and single-…
Energetics of point defects in aluminum via orbital-free density functional theory
Ruizhi Qiu, Haiyan Lu, Bingyun Ao +3
The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approxi…