arXiv subjects

Hai-Feng Song

Publications and source records attributed to Hai-Feng Song.

At least 19 recordsLinked to original sources

arXiv2025

Importance of pressure-dependent electronic interactions and magnetic order on pressure-driven insulator-metal transitions in MnO and NiO

The pressure-driven insulator-metal transition is a crucial topic in condensed matter physics. However, even for the prototypical strongly correlated system, NiO, the critical pressure for transition remains debated. In this work, we evaluated the electronic interactions over a wide range of pressures based on our developed doubly-screened Coulomb correction method and investigated the effects of pressure-dependent electronic interactions and their interplay with magnetic order on the transition. As a validation of the method, we also performed calculations on MnO. The results show that the hybrid functional combined with pressure-dependent screening parameters reasonably describes the insulator-metal transition in MnO. The insulating band gap of antiferromagnetic (AFM) NiO also match well with experiments in both trend and value, which is better than the method using fixed parameters. Further calculations considering magnetic order indicate that as the electronic interactions weaken under pressure, the AFM state of NiO will no longer be stable, a phenomenon that was not observed in previous works. In addition, the results show that, compared with DFT+$U$ within the on-site Coulomb correction framework, the hybrid functional provides a more accurate description of the properties of MnO and NiO at high pressures, highlighting the key role of non-local effects. Our work provides a possible explanation for the long-standing discrepancies in NiO and offers guidance for the development of first-principles methods for correlated electron systems under pressure.

cond-mat.str-el↗

arXiv2024

Self-consistent pressure-dependent on-site Coulomb correction for zero-temperature equations of state of $f$-electron metals

The $f$-electron materials have many unique properties under pressure, thus of great interest in high-pressure physics and related industrial fields. However, the $f$-electrons pose a substantial challenge to simulations since the electron correlation effects. In this work, we present a first-principles calculation scheme for the equations of state (EoS) of $f$-electron materials. The self-consistent pressure-dependent on-site Coulomb correction is performed based on our recently developed doubly screened Coulomb correction approach. We investigate the zero-temperature EoS over a wide range of pressures and the phase stabilities of four prototypical lanthanide and actinide metals, Pr, Eu, Th and U. The simulated compressive properties are in better agreement with the experimental data than those obtained by conventional density functional theory (DFT) and fixed-parameter DFT+$U$ approaches. The pressure-induced phase transitions can also be well described.

cond-mat.str-el↗

arXiv2023

Phase-field simulations of the effect of temperature and interface for zirconium $δ\mbox{-}$hydrides

Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides. In this study, we have developed a phase field model based on the assumption of elastic behaviour within a specific temperature range (613-653K). This model allows us to study the influence of temperature and interfacial effects on the morphology, stress, and average growth rate of zirconium hydride. The results suggest that changes in temperature and interfacial energy influence the aspect ratio and average growth rate of the hydride morphology. The ultimate determinant of hydride orientation is the loss of interfacial coherence, primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree $q$. An escalation in interfacial coherence loss leads to a transition of hydride growth from horizontal to vertical, accompanied by the onset of redirection behaviour. Interestingly, redirection occurs at a critical mismatch level, denoted $q_c$, and remains unaffected by variations in temperature and interfacial energy. However, this redirection leads to an increase in the maximum stress, which may influence the direction of hydride crack propagation. This research highlights the importance of interfacial coherence and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.

cond-mat.mtrl-sci↗

arXiv2023

Doubly screened Coulomb correction approach for strongly correlated systems

Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work, we developed a doubly screened Coulomb correction (DSCC) approach to perform on-site Coulomb interaction correction for strongly correlated materials. The on-site Coulomb interaction between localized d/f-electrons is determined from a model dielectric function that includes both the static dielectric and the Thomas-Fermi screening. All parameters of the dielectric model are efficiently obtained from self-consistent calculations. We applied DSCC to simulate the electronic and magnetic properties of typical 3d, 4f and 5f strongly correlated systems. The results show that the accuracy of DSCC is comparable to hybrid functionals, but an order of magnitude faster. In addition, DSCC can reflect the difference in the Coulomb interaction of the same element between metallic and insulating situations, similar to the popular but computationally expensive constrained random phase approximation (cRPA) approach. This feature suggests that DSCC is also a promising method for simulating Coulomb interaction parameters.

cond-mat.str-el↗

arXiv2023

A multiphase-field model for simulating the hydrogen-induced multi-spot corrosion on the surface of polycrystalline metals: Application to uranium metal

Hydrogen-induced multi-spot corrosion on the surface of polycrystalline rare metals is a complex process, which involves the interactions between phases (metal, hydride and oxide), grain orientations, grain boundaries, and corrosion spots. To accurately simulate this process and comprehend the underlying physics, a theoretical method is required that includes the following mechanisms: i) hydrogen diffusion, ii) phase transformation, iii) elastic interactions between phases, especially, the interactions between the oxide film and the hydride, iv) elastic interactions between grains, and v) interactions between hydrogen solutes and grain boundaries. In this study, we report a multiphase-field model that incorporates all these requirements, and conduct a comprehensive study of hydrogen-induced spot corrosion on the uranium metal surface, including the investigation of the oxide film, multi-spot corrosion, grain orientation, and grain boundary in the monocrystal, bicrystal, and polycrystal systems. The results indicate that the oxide film can inhibit the growth of hydrides and plays a crucial role in determining the correct morphology of the hydride at the triple junction of phases. The elastic interaction between multiple corrosion spots causes the merging of corrosion spots and promotes the growth of hydrides. The introduction of grain orientations and grain boundaries results in a variety of intriguing intracrystalline and intergranular hydride morphologies. The model presented here is generally applicable to the hydrogen-induced multi-spot corrosion on any rare metal surface.

cond-mat.mtrl-sci↗

arXiv2023

Comparative study of first-principles approaches for effective Coulomb interaction strength $U_{\rm eff}$ between localized $f$-electrons: lanthanide metals as an example

As correlation strength has a key influence on the simulation of strongly correlated materials, many approaches have been proposed to obtain the parameter using first-principles calculations. However, the comparison of the different Coulomb strengths obtained using these approaches and an investigation of the mechanisms behind them are still needed. Taking lanthanide metals as an example, we research the factors that affect the effective Coulomb interaction strength, $U_{\rm eff}$, by local screened Coulomb correction (LSCC), linear response (LR) and constrained random-phase approximation (cRPA) in VASP. The $U^{\rm LSCC}_{\rm eff}$ value increases from 4.75 eV to 7.78 eV, $U^{\rm LR}_{\rm eff}$ is almost stable at about 6.0 eV (except for Eu, Er and Lu), and $U^{\rm cRPA}_{\rm eff}$ shows a two-stage decreasing trend in both light and heavy lanthanides. To investigate these differences, we established a scheme to analyze coexistence and competition between the orbital localization and the screening effect. We find that LSCC and cRPA are dominated by the orbital localization and the screening effect, respectively, whereas LR shows a balance of the competition between the two factors. Additionally, the performance of these approaches is influenced by different starting points from PBE and PBE+$U$, especially for cRPA. Our results provide useful knowledge for understanding the $U_{\rm eff}$ of lanthanide materials, and similar analyses can also be used in the research of other correlation strength simulation approaches.

cond-mat.mtrl-sci↗

arXiv2022

The underestimation of high pressure in DFT+$U$ simulation for the wide range cold-pressure of lanthanide metals

Density functional theory plus $U$ (DFT+$U$) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. However, the applicability of DFT+$U$ at ultra-high pressure is not sufficiently studied, especially in the widely-used augmented schemes [such as projector augmented wave (PAW) and linearized augmented plane wave (LAPW)]. This work has systematically investigated the performance of DFT+$U$ in PAW and LAPW at the pressure up to several hundred GPa for the lanthanide metals, which is a typical strongly-correlated series. We found DFT+$U$ simulation in PAW exhibits an unphysical underestimating of force at high pressure. By delicate analysis and comparison with local-orbital-independent hybrid functional results, we have demonstrated that this unphysical behavior is related to a normalization problem on the local density matrix caused by the overlap of local orbitals in PAW under high pressure. Additionally, we observed a slight softening of force in DFT+$U$ in heavy lanthanides (Tm, Yb and Lu) at high pressure comparing with the DFT results without the influence of local orbital overlap, and it might be related to the enhancement of bonding effect in correlation correction methods at high pressure. Our work reveals the underestimating of high pressure in DFT+$U$ simulation, analyses two sources of this unusual behavior and proposes their mechanism. Most importantly, our investigation highlights the breakdown of DFT+$U$ for high pressure simulation in VASP package based on PAW framework.

cond-mat.mtrl-sci↗

arXiv2022

A Phase-field model for simulating hydrogen-induced pitting corrosion with solid-solid phase transformation in the metal

Hydrogen-induced pitting corrosion of metallic is a common phenomenon that damages the integrity and durability of the materials. Its numerical simulation is still a challenge due to many complex mechanisms, especially solid-solid phase transformation and mechanical interaction, leading to the anisotropic growth of hydride and inducing some bulges on the metal surface. In our work, we propose a phase-field model and numerical technique for simulation of hydrogen-induced pitting corrosion, and apply it to the system of $α$-Uranium. In our model, the elastic strain energy is introduced to approximate the anisotropic pit morphology induced by the mechanical interaction between metal and hydride. For the numerical technique, the free boundary condition based on the finite element method is adopted to introduce the bulges of the metal surface. By the application of our model and numerical technique, the anisotropic pit morphology with a bulge on the metal surface in agreement with experiments of $α$-Uranium is obtained. Moreover, the compression of $α$-Uranium and the dilation of its hydride are discovered, which develops the deep understanding of hydrogen-induced pitting corrosion. This model is expected to be applied to the health detection of hydrogen-induced pitting corrosion of metal in the industry.

cond-mat.mtrl-sci↗

arXiv2022

The effect of $f$-$c$ hybridization on the $γ\rightarrowα$ phase transition of cerium studied by lanthanum doping

The hybridization between the localized 4$f$ level ($f$) with conduction ($c$) states in $γ$-Ce upon cooling has been previously revealed in single crystalline thin films experimentally and theoretically, whereas its influence on the $γ\rightarrowα$ phase transition was not explicitly verified, due to the fact that the phase transition happened in the bulk-layer, leaving the surface in the $γ$ phase. Here in our work, we circumvent this issue by investigating the effect of alloying addition of La on Ce, by means of crystal structure, electronic transport and ARPES measurements, together with a phenomenological periodic Anderson model and a modified Anderson impurity model. Our current researches indicate that the weakening of $f$-$c$ hybridization is the major factor in the suppression of $γ\rightarrowα$ phase transition by La doping. The consistency of our results with the effects of other rare earth and actinide alloying additions on the $γ\rightarrowα$ phase transition of Ce is also discussed. Our work demonstrates the importance of the interaction of $f$ and $c$ electrons in understanding the unconventional phase transition in Ce, which is intuitive for further researches on other rare earth and actinide metals and alloys with similar phase transition behaviors.

cond-mat.str-el↗

arXiv2021

The first-principles research on the role of surface in the heavy fermion compound CeRh$_2$Si$_2$

In the heavy fermion materials, the characteristic energy scales of many exotic strongly correlated phenomena (Kondo effect, magnetic order, superconductivity, etc.) are at milli-electron-volt order, implying that the heavy fermion materials are surface sensitive. Here, we investigate the electronic structures for Si- and Ce-terminated surfaces of CeRh$_2$Si$_2$ by first-principles methods. Our research reveals three notable impacts of surface effects on electronic structures, which are consistent with recent angle-resolved photoemission spectroscopy (ARPES) experiments. Firstly, the relaxation of surface crystal structures changes the relative position of Fermi level, adjusts the dispersion of bands and enhances the Kondo resonance. Secondly, the decrease of the hybridization between the Ce-4$f$ and conduction electrons in the surface layer leads to a weaker Kondo resonance peak and the shift of spin-orbit bands. Thirdly, the variation of crystal electric field around surface Ce atoms affects the splitting of Kondo resonance peaks, and also pushes down the lower-Hubbard bands of surface 4$f$ electrons. Moreover, we find the characteristic of bulk's lower-Hubbard bands, which was overlooked in previous works. Our investigation suggests that these surface effects are potentially important and highlighted in the future researches on properties of strongly correlated materials.

cond-mat.str-el↗

arXiv2020

Kondo scenario of the γ-α phase transition in single crystalline Cerium thin films

The physical mechanism driving the $γ$-$α$ phase transition of face-centre-cubic (fcc) cerium (Ce) remains controversial until now. In this work, high quality single crystalline fcc-Ce thin films were grown on Graphene/6$H$-SiC(0001) substrate, and explored by XRD and ARPES measurement. XRD spectra showed a clear $γ$-$α$ phase transition at $T_{γ-α}\approx$ 50 K, which is retarded by strain effect from substrate comparing with $T_{γ-α}$ (about 140 K) of the bulk Ce metal. However, APRES spectra did not show any signature of $α$-phase emerging in the surface-layer from 300 K to 17 K, which implied that $α$-phase might form at the bulk-layer of our Ce thin films. Besides, an evident Kondo dip near Fermi energy was observed in the APRES spectrum at 80 K, indicting the formation of Kondo singlet states in $γ$-Ce. Furthermore, the DFT+DMFT calculations were performed to simulate the electronic structures and the theoretical spectral functions agreed well with the experimental ARPES spectra. In $γ$-Ce, the behavior of the self-energy's imaginary part at low frequency not only confirmed that the Kondo singlet states emerged at $T_{\rm KS} \geq 80$ K, but also implied that they became coherent states at a lower characteristic temperature ($T_{\rm coh}\sim 40$ K) due to the indirect RKKY interaction among $f$-$f$ electrons. Besides, $T_{\rm coh}$ from the theoretical simulation was close to $T_{γ-α}$ from the XRD spectra. These issues suggested that the Kondo scenario might play an important role in the $γ$-$α$ phase transition of cerium thin films.

cond-mat.str-el↗

arXiv2020

A structural modeling approach to solid solutions based on the similar atomic environment

Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the similarity function associated with any type of atom cluster to describe quantitatively the configurational deviation from the desired solid solution structure that is fully disordered or contains short-range order (SRO). In this manner, the structural modeling for solid solution is transferred to a minimization problem in the configuration space. Moreover, we pay efforts to enhance the practicality and functionality of this approach. The approach and implementation are demonstrated by the cross-validations with the special quasi-random structure (SQS) method. We apply the SAE method to the typical quinary CoCrFeMnNi high-entropy alloy, continuous binary Ta-W alloy and ternary CoCrNi medium-entropy alloy with SRO as prototypes. In combination with ab initio calculations, we investigate the structural properties and compare the calculation results with experiments.

physics.comp-ph↗

arXiv2019

Valence transition in topological Kondo insulator

We investigate the valence transition in three-dimensional topological Kondo insulator through slave-boson analysis of periodic Anderson model. By including the effect of intra-atomic Coulomb correlation $U_{fc}$ between conduction and local electrons, we find a first-order valence transition from Kondo region to mixed valence upon ascending of local level above a critical $U_{fc}$, and this valence transition usually occurs very close to or simultaneously with a topological transition. Near the parameter region of zero-temperature valence transition, rise of temperature can generate a thermal valence transition from mixed valence to Kondo region, accompanied by a first-order topological transition. Remarkably, above a critical $U_{fc}$ which is considerable smaller than that generating paramagnetic valence transition, the original continuous antiferromagnetic transition is shifted to first order one, at which a discontinuous valence shift takes place. Upon increased $U_{fc}$, the paramagnetic valence transition approaches then converges with the first-order antiferromagnetic transition, leaving an significant valence shift on the magnetic boundary. The continuous antiferromagnetic transition, first-order antiferromagnetic transition, paramagnetic valence transition and topological transitions are all summarized in a global phase diagram. Our proposed exotic transition processes can help to understand the thermal valence variation as well as the valence shift around the pressure-induced magnetic transition in topological Kondo insulator candidates and in other heavy-fermion systems.

cond-mat.str-el↗

arXiv2019

A first principles study of high pressure phase diagram of bismuth at 0 ~14 GPa based on structure search and quasi-harmonic approximation

We have performed first principles study for bismuth crystal structure at pressure from 0~14 GPa based on structure search and quasi-harmonic approximation. A new stable phase with Pbcm symmetry is predicted by structure search method. We find that the most stable structures of bismuth at 0 K are R-3m(0 ~ 3.29 GPa), Pbcm (3.29 GPa ~ 4.91 GPa), Cmce (4.91 GPa ~ 10.57 GPa) and Im-3m ( > 10.57 GPa), respectively. By quasi-harmonic approximation, we predicted the phase diagram of bismuth from first principles calculations. We found that the phase transition pressure reduces with increasing temperature. Our calculation agrees with the trend of experimental phase diagram. The P4/ncc model structure for the incommensurate Bi-III phase is not a stable phase in our calculation. A better model for the Bi-III phase is still needed. We also note that the spin-orbital interaction is very important for phase-diagram simulation of bismuth. By using first principle based structure search method, we successfully determine the low temperature high pressure phase diagram of bismuth, showing that the structure search method can effectively find the most stable structure of given material at high pressure even with high Z elements.

cond-mat.mtrl-sci↗

arXiv2018

$\mathcal{Z}_2$ classification for a novel antiferromagnetic topological insulating phase in three-dimensional topological Kondo insulator

Antiferromagnetic topological insulator (AFTI) is a topological matter that breaks time-reversal symmetry. Since its proposal, explorations of AFTI in strong-correlated systems are still lacking. In this paper, we show for the first time that a novel AFTI phase can be realized in three-dimensional topological Kondo insulator (TKI). In a wide parameter region, the ground states of TKI undergo a second-order transition to antiferromagnetic insulating phases which conserve a combined symmetry of time reversal and a lattice translation, allowing us to derive a $\mathcal{Z}_2$-classification formula for these states. By calculating the $\mathcal{Z}_2$ index, the antiferromagnetic insulating states are classified into (AFTI) or non-topological antiferromagnetic insulator (nAFI) in different parameter regions. On the antiferromagnetic surfaces in AFTI, we find topologically protected gapless Dirac cones inside the bulk gap, leading to metallic Fermi rings exhibiting helical spin texture with weak spin-momentum locking. Depending on model parameters, the magnetic transitions take place either between AFTI and strong topological insulator, or between nAFI and weak topological insulator. By varying some model parameters, we find a topological transition between AFTI and nAFI, driving by closing of bulk gap. Our work may account for the pressure-induced magnetism in TKI compound SmB$_6$, and helps to explore richer AFTI phases in heavy-fermion systems as well as in other strong-correlated systems.

cond-mat.str-el↗

arXiv2017

Finite temperature physics of $1D$ topological Kondo insulator: Stable Haldane phase, Emergent energy scale and Beyond

We have studied the one-dimensional $p$-wave periodic Anderson model at finite temperature with the help of the numerically exact determinant quantum Monte Carlo simulation. It is found that the topological Haldane phase established for ground-state is still stable against small thermal fluctuation and its characteristic edge magnetization develops at low temperature. Moreover, the saturated low-$T$ spin structure factor and the $\frac{1}{T}$-law of susceptibility are useful to detect the free edge spin moment, which may be relevant for experimental explorations. We have also comparatively studied the conventional $s$-wave periodic Anderson model, which helps us identify an emergent energy scale $T_{cr}$. $T_{cr}$ signals a crossover into interesting low-$T$ regime and seems to be the expected Ruderman-Kittel-Kasuya-Yosida (RKKY) coupling. Finally, the collective Kondo screening effect has been examined and it is heavily reduced at boundary, which may give a fruitful playground for novel physics beyond the well-established Haldane state and topological band insulators.

cond-mat.str-el↗

arXiv2017

WannierTools: An open-source software package for novel topological materials

We present an open-source software package WannierTools, a tool for investigation of novel topological materials. This code works in the tight-binding framework, which can be generated by another software package Wannier90. It can help to classify the topological phase of given materials by calculating the Wilson loop and can get the surface state spectrum which is detected by angle-resolved photoemission (ARPES) and in scanning tunneling microscopy (STM) experiments. It also identifies positions of Weyl/Dirac points and nodal line structures, calculates the Berry phase around a closed momentum loop and Berry curvature in a part of the Brillouin zone.

physics.comp-ph↗

arXiv2017

New zirconium hydrides predicted by structure search method based on first principles calculations

The formation of precipitated zirconium (Zr) hydrides is closely related to the hydrogen embrittlement problem for the cladding materials of pressured water reactors (PWR). In this work, we systematically investigated the crystal structures of zirconium hydride (ZrHx) with different hydrogen concentrations (x = 0~2, atomic ratio) by combining the basin hopping algorithm with first principles calculations. We conclude that the P3m1 ζ-ZrH0.5 is dynamically unstable, while a novel dynamically stable P3m1 ZrH0.5 structure was discovered in the structure search. The stability of bistable P42/nnm ZrH1.5 structures and I4/mmm ZrH2 structures are also revisited. We find that the P42/nnm (c/a > 1) ZrH1.5 is dynamically unstable, while the I4/mmm (c/a = 1.57) ZrH2 is dynamically stable.The P42/nnm (c/a < 1) ZrH1.5 might be a key intermediate phase for the transition of γ->δ->ε phases. Additionally, by using the thermal dynamic simulations, we find that δ-ZrH1.5 is the most stable structure at high temperature while ZrH2 is the most stable hydride at low temperature. Slow cooling process will promote the formation of δ-ZrH1.5, and fast cooling process will promote the formation of γ-ZrH. These results may help to understand the phase transitions of zirconium hydrides.

cond-mat.mtrl-sci↗