arXiv subjects

Yue-Chao Wang

Publications and source records attributed to Yue-Chao Wang.

13 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

Node-line Dirac semimetal manipulated by Kondo mechanism in nonsymmorphic CePt$_2$Si$_2$

Dirac node lines (DNLs) are characterized by Dirac-type linear crossings between valence and conduction bands along one-dimensional node lines in the Brillouin zone (BZ). Spin-orbit coupling (SOC) usually shifts the degeneracy at the crossings thus destroys DNLs, and so far the reported DNLs in a few materials are non-interacting type, making the search for robust interacting DNLs in real materials appealing. Here, via first-principle calculations, we reveal that Kondo interaction together with nonsymmorphic lattice symmetries can drive a robust interacting DNLs in a Kondo semimetal CePt_2Si_2, and the feature of DNLs can be significantly manipulated by Kondo behavior in different temperature regions. Based on the density function theory combining dynamical mean-field theory (DFT+DMFT), we predict a transition to Kondo-coherent state at coherent temperature T_coh= 80 K upon cooling, verified by temperature dependence of Ce-4f self-energy, Kondo resonance peak, magnetic susceptibility and momentum-resolved spectral. Below T_coh, well-resolved narrow heavy-fermion bands emerge near the Fermi level, constructing clearly visualized interacting DNLs locating at the BZ boundary, in which the Dirac fermions have strongly enhanced effective mass and reduced velocity. In contrast, above a crossover temperature T_KS =600 K, the destruction of local Kondo screening drives non-interacting DNLs which are comprised by light conduction electrons at the same location. These DNLs are protected by lattice nonsymmorphic symmetries thus robust under intrinsic strong SOC. Our proposal of DNLs which can be significantly manipulated according to Kondo behavior provides an unique realization of interacting Dirac semimetals in real strongly correlated materials, and serves as a convenient platform to investigate the effect of electronic correlations on topological materials.

cond-mat.str-el↗

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↗

arXiv2012

Suppressing nano-scale stick-slip motion by feedback

When a micro cantilever with a nano-scale tip is manipulated on a substrate with atomic-scale roughness, the periodic lateral frictional force and stochastic fluctuations may induce stick-slip motion of the cantilever tip, which greatly decreases the precision of the nano manipulation. This unwanted motion cannot be reduced by open-loop control especially when there exist parameter uncertainties in the system model, and thus needs to introduce feedback control. However, real-time feedback cannot be realized by the existing virtual reality virtual feedback techniques based on the position sensing capacity of the atomic force microscopy (AFM). To solve this problem, we propose a new method to design real-time feedback control based on the force sensing approach to compensate for the disturbances and thus reduce the stick-slip motion of the cantilever tip. Theoretical analysis and numerical simulations show that the controlled motion of the cantilever tip tracks the desired trajectory with much higher precision. Further investigation shows that our proposal is robust under various parameter uncertainties. Our study opens up new perspectives of real-time nano manipulation.

cond-mat.mes-hall↗