arXiv subjects

Peiheng Jiang

Publications and source records attributed to Peiheng Jiang.

16 recordsLinked to original sources

arXiv2026

Data-Efficient Adaptation of DPA-4 Force Fields to DFT+U Energetics: A Case Study in NiO

Foundation machine-learned force fields (MLFFs) are often pretrained on broad materials datasets whose electronic-structure conventions may not reproduce the phase energetics required for a specific correlated material. Using NiO as a case study, we examine whether incorrect source-level phase energetics can be corrected efficiently through target-level fine-tuning. Along a common structural interpolation, non-spin-polarized PBE and ferromagnetic PBE+U predict opposite energetic orderings of the octahedral Oct and square-planar Sqr phases. Pretrained DPA-4 models adapt rapidly to the NiO PBE+U surface, reaching energy and force root-mean-square errors (RMSEs) of approximately 0.5 meV/atom and 30 meV/Å, respectively, with approximately 170 PBE+U labels. Crucially, models previously fine-tuned to the opposing no-U surface recover the qualitative PBE+U phase ordering with nearly the same target-data efficiency as models fine-tuned directly from their respective pretrained initializations. Our results show that incorrect source-level phase energetics can be reversed through target-level fine-tuning, and suggest a practical multi-fidelity strategy in which pretraining prioritizes broad, consistent, and affordable data, while compact target-level datasets impose energetics through application-specific fine-tuning.

cond-mat.mtrl-sci↗

arXiv2026

Temperature-driven structural phase transitions in SmNiO$_3$: insights from deep potential molecular dynamics simulations

The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate coupling between lattice dynamics and electronic effects. This strong interplay makes it challenging to disentangle their individual roles in driving the transition in RNiO3. Here, we isolate the structure response from electronic effect by employing molecular dynamics (MD) simulations based on a machine-learned interatomic potential. Taking SmNiO3 as a prototypical system, our simulations show that the structural phase transition is intrinsically temperature-driven and occurs spontaneously via collective lattice distortions. The simulated critical temperature is 340 K and can be further tuned by pressure. These findings provide atomistic insights into the understanding of structural evolution in triggering the phase transition and hence the MIT in RNiO3.

cond-mat.mtrl-sci↗

arXiv2025

Dual instability of superconductivity from oxygen defects in La$_3$Ni$_2$O$_{7+δ}$

We uncover a dual mechanism by which oxygen defects suppress superconductivity in the bilayer nickelate La$_3$Ni$_2$O$_{7+δ}$ using density functional theory, dynamical mean-field theory, and functional renormalization group analysis. Apical vacancies and interbilayer interstitials emerge as the dominant low-energy defect species and are further stabilized by orthorhombic domain walls. These two defect classes drive the electronic structure in opposing directions. Vacancy-induced disorder generates local magnetic moments and promotes Anderson localization at moderate concentrations, whereas periodic interstitial ordering yields a coherent but weakly correlated metallic background that fails to support superconductivity. These findings highlight the decisive role of oxygen defects in shaping the superconducting and provide microscopic guidance for improving superconductivity through controlled defect engineering.

cond-mat.supr-con↗

arXiv2024

Charge and spin instabilities in superconducting La$_3$Ni$_2$O$_7$

Motivated by the recent discovery of superconductivity in La$_3$Ni$_2$O$_7$ under high pressure, we explore its potential charge and spin instabilities through combined model analysis and first-principles calculations. Taking into account the small charge-transfer nature of high valence nickel, a fully correlated two-cluster model identifies a lattice-coupled charge instability characterized by substantial short-range fluctuations of oxygen holes. This instability is corroborated by density-functional-theory plus $U$ calculations that also reveal a strong tendency towards concurrent antiferromagnetic ordering. The charge, spin, and associated lattice instabilities are significantly suppressed with increasing external pressure, contributing to the emergence of superconductivity in pressurized La$_3$Ni$_2$O$_7$. Carrier doping is found to effectively suppress these instabilities, suggesting a viable strategy to stabilize a superconducting phase under ambient pressure.

cond-mat.supr-con↗

arXiv2023

Zero-Point Quantum Diffusion of Proton in Hydrogen-rich Superconductor $LaH_{10}$

$LaH_{10}$, as a member of hydrogen-rich superconductors, has a superconducting critical temperature of 250 K at high pressures, which exhibits the possibility of solving the long-term goal of room temperature superconductivity. Considering the extreme pressure and low mass of hydrogen, the nuclear quantum effects in $LaH_{10}$ should be significant and have an impact on its various physical properties. Here, we adopt the method combines deep-potential (DP) and quantum thermal bath (QTB), which was verified to be able to account for quantum effects in high-accuracy large-scale molecular dynamics simulations. Our method can actually reproduce pressure-temperature phase diagrams of $LaH_{10}$ consistent with experimental and theoretical results. After incorporating quantum effects, the quantum fluctuation driven diffusion of proton is found even in the absence of thermal fluctuation near 0 K. The high mobility of proton is found to be compared to liquid, yet the structure of $LaH_{10}$ is still rigid. These results would greatly enrich our vision to study quantum behavior of hydrogen-rich superconductors.

cond-mat.mtrl-sci↗

arXiv2022

Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory

The recent observation of superconductivity in infinite-layer nickelates has brought intense debate on the established knowledge of unconventional superconductivity based on the cuprates. Despite many similarities, the nickelates differ from the cuprates in many characteristics, the most notable one among which is the magnetism. Instead of a canonical antiferromagnetic Mott insulator as the undoped cuprates, from which the superconductivity is generally believed to arise upon doping, the undoped nickelates show no sign of magnetic ordering in experiments. Through a combined density functional theory, dynamical mean-field theory, and model study, we show that although the increased energy splitting between O-$p$ orbital and Cu/Ni-$d$ orbital ($Δ_{dp}$) results in larger magnetic moment in nickelates, it also leads to stronger antiferromagnetism/ferromagnetism competition, and weaker magnetic exchange coupling. Meanwhile, the self-doping effect caused by Nd-$d$ orbital screens the magnetic moment of Ni. The Janus-faced effect of $Δ_{dp}$ and self-doping effect together give a systematic understanding of magnetic behavior in nickelates and explain recent experimental observations.

cond-mat.supr-con↗

arXiv2021

Antiferromagnetism in Ni-Based Superconductors

Due to the lack of any magnetic order down to 1.7 K in the parent bulk compound NdNiO2, the recently discovered 9-15 K superconductivity in the infinite-layer Nd0.8Sr0.2NiO2 thin films has provided an exciting playground for unearthing new superconductivity mechanisms. In this letter, we report the successful synthesis of a series of superconducting Nd0.8Sr0.2NiO2 thin films ranging from 8 to 40 nm. We observe the large exchange bias effect between the superconducting Nd0.8Sr0.2NiO2 films and a thin ferromagnetic layer, which suggests the existence of the antiferromagnetic order. Furthermore, the existence of the antiferromagnetic order is evidenced by X-ray magnetic linear dichroism measurements. These experimental results are fundamentally critical for the current field.

cond-mat.supr-con↗

arXiv2021

Lateral modulation of magnetic anisotropy in tricolor 3d-5d oxide superlattices

Manipulating magnetic anisotropy (MA) purposefully in transition metal oxides (TMOs) enables the development of oxide-based spintronic devices with practical applications. Here, we report a pathway to reversibly switch the lateral magnetic easy-axis via interfacial oxygen octahedral coupling (OOC) effects in 3d-5d tricolor superlattices, i.e. [SrIrO3,mRTiO3,SrIrO3,2La0.67Sr0.33MnO3]10 (RTiO3: SrTiO3 and CaTiO3). In the heterostructures, the anisotropy energy (MAE) is enhanced over one magnitude to ~106 erg/cm3 compared to La0.67Sr0.33MnO3 films. Moreover, the magnetic easy-axis is reversibly reoriented between (100)- and (110)-directions by changing the RTiO3. Using first-principles density functional theory calculations, we find that the SrIrO3 owns a large single-ion anisotropy due to its strong spin-orbit interaction. This anisotropy can be reversibly controlled by the OOC, then reorient the easy-axis of the superlattices. Additionally, it enlarges the MAE of the films via the cooperation with a robust orbital hybridization between the Ir and Mn atoms. Our results indicate that the tricolor superlattices consisting of 3d and 5d oxides provide a powerful platform to study the MA and develop oxide-based spintronic devices.

cond-mat.str-el↗

arXiv2021

Observation of an Unusual Colossal Anisotropic Magnetoresistance Effect in an Antiferromagnetic Semiconductor

Searching for novel antiferromagnetic materials with large magnetotransport response is highly demanded for constructing future spintronic devices with high stability, fast switching speed, and high density. Here we report a colossal anisotropic magnetoresistance effect in an antiferromagnetic binary compound with layered structure rare-earth dichalcogenide EuTe2. The AMR reaches 40000%, which is 4 orders of magnitude larger than that in conventional antiferromagnetic alloys. Combined magnetization, resistivity, and theoretical analysis reveal that the colossal AMR effect is attributed to a novel mechanism of vector-field tunable band structure, rather than the conventional spin-orbit coupling mechanism. Moreover, it is revealed that the strong hybridization between orbitals of Eu-layer with localized spin and Te-layer with itinerant carriers is extremely important for the large AMR effect. Our results suggest a new direction towards exploring AFM materials with prominent magnetotransport properties, which creates an unprecedented opportunity for AFM spintronics applications.

cond-mat.mtrl-sci↗

arXiv2020

Polarity induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces

Superconductivity has recently been observed in Sr-doped NdNiO2 films grown on SrTiO3. Whether it is caused by or related to the interface remains an open question. To address this issue, we use density functional theory calculation and charge transfer self-consistent model to study the effects of polar discontinuity on the electronic and atomic reconstruction at the NdNiO2/SrTiO3 interface. We find that sharp interface with pure electronic reconstruction only is energetically unfavorable, and atomic reconstruction is unavoidable. We further propose a possible interface configuration that contain residual apical oxygen. These oxygen atoms lead to hybrids of dz2 and dx2-y2 states at the Fermi level, which weaken the single-band feature and may be detrimental to superconductivity.

cond-mat.mtrl-sci↗

arXiv2020

Electric-field-controllable high-spin SrRuO3 driven by a solid ionic junction

Controlling magnetism and spin structures in strongly correlated systems by using electric field is of fundamental importance but challenging. Here, a high-spin ruthenate phase is achieved via a solid ionic chemical junction at SrRuO3/SrTiO3 interface with distinct formation energies and diffusion barriers of oxygen vacancies, analogue to electronic band alignment in semiconductor heterojunction. Oxygen vacancies trapped within this interfacial SrRuO3 reconstruct Ru-4d electronic structure and orbital occupancy, leading to an enhanced magnetic moment. Furthermore, an interfacial magnetic phase can be switched reversibly by electric-field-rectifying oxygen migration in a solid-state ionic gating device, providing a framework for atomic design of functionalities in strongly correlated oxides using a way of solid chemistry.

cond-mat.str-el↗

arXiv2019

Electronic structure of rare-earth infinite-layer ReNiO2 (Re=La, Nd)

The discovery of infinite layer nickelate superconductor marks the new era in the field of superconductivity. In the rare-earth (Re) nickelates ReNiO2, although the Ni is also of d9 electronic configuration, analogous to Cu d9 in cuprates, whether electronic structures in infinite-layer nickelate are the same as cuprate and possess the single band feature as well are still open questions. To illustrate the electronic structure of rare-earth infinite-layer nickelate, we perform first principle calculations of LaNiO2 and NdNiO2 compounds and compare them with that of CaCuO2 using hybrid functional method together with Wannier projection and group symmetry analysis. Our results indicate that the Ni-dx2-y2 in the LaNiO2 has weak hybridization with other orbitals and exhibits characteristic single band feature, whereas in NdNiO2, the Nd-f orbital hybridizes with Ni-dx2-y2 and is a non-negligible ingredient for transport and even high-temperature superconductivity. Given that the Cu-dx2-y2 in cuprate strongly hybridizes with O-2p, the calculated band structures of nickelate imply some new band characters which is worth to gain more attentions.

cond-mat.supr-con↗

arXiv2019

Stacking tunable interlayer magnetism in bilayer CrI3

Diverse interlayer tunability of physical properties of two-dimensional layers mostly lies in the covalent-like quasi-bonding that is significant in electronic structures but rather weak for energetics. Such characteristics result in various stacking orders that are energetically comparable but may significantly differ in terms of electronic structures, e.g. magnetism. Inspired by several recent experiments showing interlayer anti-ferromagnetically coupled CrI3 bilayers, we carried out first-principles calculations for CrI3 bilayers. We found that the anti-ferromagnetic coupling results from a new stacking order with the C2/m space group symmetry, rather than the graphene-like one with R3 as previously believed. Moreover, we demonstrated that the intra- and inter-layer couplings in CrI3 bilayer are governed by two different mechanisms, namely ferromagnetic super-exchange and direct-exchange interactions, which are largely decoupled because of their significant difference in strength at the strong- and weak-interaction limits. This allows the much weaker interlayer magnetic coupling to be more feasibly tuned by stacking orders solely. Given the fact that interlayer magnetic properties can be altered by changing crystal structure with different stacking orders, our work opens a new paradigm for tuning interlayer magnetic properties with the freedom of stacking order in two dimensional layered materials.

cond-mat.mtrl-sci↗

arXiv2018

Spin direction controlled electronic band structure in two dimensional ferromagnetic CrI3

Manipulating physical properties using the spin degree of freedom constitutes a major part of modern condensed matter physics and is very important for spintronics devices. Using the newly discovered two dimensional van der Waals ferromagnetic CrI3 as a prototypic material, we theoretically demonstrated a giant magneto band-structure (GMB) effect whereby a change of magnetization direction significantly modifies the electronic band structure. Our density functional theory calculations and model analysis reveal that rotating the magnetic moment of CrI3 from out-of-plane to in-plane causes a direct-to-indirect bandgap transition, inducing a magnetic field controlled photoluminescence. Moreover, our results show a significant change of Fermi surface with different magnetization directions, giving rise to giant anisotropic magnetoresistance. Additionally, the spin reorientation is found to modify the topological states. Given that a variety of properties are determined by band structures, our predicted GMB effect in CrI3 opens a new paradigm for spintronics applications.

cond-mat.mtrl-sci↗

arXiv2017

Large scale calculations of thermoelectric transport coefficients: a case study of γ-graphyne with point defects

Defects such as vacancies and impurities could have profound effects on the transport properties of thermoelectric materials. However, it is usually quite difficult to directly calculate the thermoelectric properties of defect-containing systems via first-principles method since very large supercell is required. In this work, based on the linear response theory and the kernel polynomial method, we present an efficient approach that can help to calculate the thermoelectric transport coefficients of a large system containing millions of atoms at arbitrary chemical potential and temperature. As a prototype example, we consider dilute vacancies and hydrogen impurities in a large scale γ-graphyne sheet and discuss their effects on the thermoelectric transport properties.

physics.comp-ph↗

arXiv2016

Phonon-limited electrical transport properties of intermetallic compound YbAl3 from first-principles calculations

We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional perturbation theory and Wannier interpolation techniques which can effectively treat the electron-phonon scattering. Our calculated transport coefficients of YbAl3 are in reasonable agreement with the experimentally measured results. Strikingly, we discover that in evaluating the Seebeck coefficient of YbAl3, the scattering term has a larger contribution than the band term and should be explicitly considered in the calculations, especially for the case with localized bands near the Fermi level. Moreover, we demonstrate that by reducing the sample size to less than ~30 nm, the electronic thermal conductivity of YbAl3 can be sufficiently suppressed so that the thermoelectric figure of merit can be further enhanced.

cond-mat.mes-hall↗