arXiv subjects

Shijing Gong

Publications and source records attributed to Shijing Gong.

12 recordsLinked to original sources

arXiv2026

Ah-SCDFT:A general approach for superconductivity with an-harmonic corrections

First-principles studies of superconductivity often neglect anharmonic effects (AHE), despite their crucial role in achieving quantitative accuracy in many materials. To bridge this gap, we introduce a general computational approach, termed anharmonic superconducting density functional theory (ah-SCDFT) which systematically incorporates anharmonic corrections into standard SCDFT. This approach allows for high-fidelity predictions of superconducting properties with only a modest increase in computational cost for a limited number of superconducting calculation convergence steps. We demonstrate the effectiveness and reliability of ah-SCDFT by applying it to the prototypical superconductor MgB2, accurately reproducing its superconducting behavior under both ambient conditions and applied pressure in excellent agreement with experiment. Our results establish ah-SCDFT as a powerful, efficient, and broadly applicable approach for quantitatively reliable studies of superconductivity and a promising tool for the prediction of new superconducting materials.

cond-mat.supr-con↗

arXiv2026

Investigating the intrinsic anomalous Hall effect in MnPt3 topological semimetal

The cubic Cu$_3$Au-type $X$Pt$_3$ family ($X$ = V, Cr, and Mn) is a topological semimetal characterized by anti-crossing gapped nodal lines near the Fermi level, which give rise to significant Berry curvatures and thus to the anomalous Hall effect (AHE). Among the three members, CrPt$_3$ has been experimentally verified to exhibit a large anomalous Hall conductivity (AHC), while its counterparts MnPt$_3$ and VPt$_3$ remain largely unexplored. Here, a series of MnPt$_3$ thin films with varying thicknesses (20--70 nm) was epitaxially grown on the MgO substrates using magnetron sputtering and was systematically investigated by magnetization, electrical resistivity, and Hall resistivity measurements. MnPt$_3$ films undergo a ferromagnetic transition at a Curie temperature $T_\mathrm{C}$, which increases as the film thickness increases, reaching $\sim$ 344 K for the 70-nm-thick film. All the anomalous Hall transport properties of MnPt$_3$ films, including the resistivity, conductivity, and angle, exhibit a strong correlation with their magnetic properties. The scaling analysis suggests that the intrinsic Berry-curvature mechanism dominates the observed AHE, while the extrinsic contributions are much smaller. The intrinsic AHC increases as the film thickness increases, while the extrinsic AHC is thickness-independent. Such an enhanced intrinsic AHC in the MnPt$_3$ films is most likely attributed to the strain effect, implying that it serves as an effective method to tune the electronic band topology in the $X$Pt$_3$ topological semimetal.

cond-mat.str-el↗

arXiv2026

Engineering of Orbital Hybridization: An Exotic Strategy to Manipulate Orbital Current

Current-induced spin-orbit torque (SOT) plays a crucial role in the next-generation spin-orbitronics. Enhancing its efficiency is both fundamentally and practically interesting and remains a challenge to date. Recently, orbital counterparts of spin effects that do not rely on the spin-orbit coupling (SOC) have been found as an alternative mechanism to realize it. This work highlights the engineering of copper oxidation states for manipulating the orbital current and its torque in the CuO$_x$-based heterostructures. The orbital hybridization and thus the orbital-Rashba-Edelstein effect at the CuO$_x$/Cu interfaces are significantly enhanced by increasing the copper oxidation state, yielding a torque efficiency that is almost ten times larger than the conventional heavy metals. The Cu$_4$O$_3$/Cu interface, rather than the widely accepted CuO/Cu interface, is revealed to account for the enhanced SOT performance in the CuO$_x$-based heterostructures. In addition, the torque efficiency can be alternatively switched between high and low thresholds through the redox reaction. The current results establish an exotic and robust strategy for engineering the orbital current and SOT for spin-orbitronics, which applies to other weak-SOC materials.

cond-mat.mtrl-sci↗

arXiv2025

Effect of superconductivity by Nb and V substitution in kagome CaPd5

Materials featuring kagome lattices have attracted significant research interest due to their unique geometric frustration, which gives rise to rich physical phenomena such as non-trivial topology, spin fluctuations, and superconductivity. In this work, using CaPd5 as the prototype structure, we discover and systematically investigate a new class of kagome superconductors, CaMxPd5-x (M = Nb and V) alloys. First-principles calculations confirm that these compounds are non-magnetic metals, among which four are dynamically stable: CaNb5, CaV5, CaNb2Pd3, and CaV2Pd3. CaNb5 is identified as a strong electron-phonon coupling (EPC) superconductor with the highest superconducting transition temperature (Tc) of 10.1 K, which can be further increased to 12.8 K under external pressure. In contrast, CaV5, CaNb2Pd3, and CaV2Pd3 exhibit weaker EPC and correspondingly lower Tc values. Furthermore, by applying the method of symmetry indicators, we systematically classify the topological and nodal characteristics of CaNb5, providing valuable insights for determining its superconducting pairing symmetry. Our findings demonstrate that Nb and V substitution in kagome CaPd5 provides an effective route for designing a new type of kagome superconductor with relatively high Tc. This study also offers new perspectives on topological superconductivity in kagome systems and establishes a useful guideline for discovering other superconducting materials with unique properties.

cond-mat.supr-con↗

arXiv2025

Symmetry-Constrained Anomalous Transport in the Altermagnetic Material CuX$_2$ (X=F,Cl)

Recently discovered, altermagnetism represents a third class of collinear magnets. These materials exhibit zero net magnetization, similar to antiferromagnets, but display anomalous transport properties resembling those of ferromagnets. Altermagnetic materials manifest various anomalous electronic transport phenomena, including the anomalous Hall effect, anomalous Nernst effect, and anomalous thermal Hall effect. Additionally, they exhibit magneto-optical Kerr and Faraday effects, previously considered exclusive to ferromagnetic materials. These anomalous transport phenomena are constrained by symmetry, as revealed by density functional theory (DFT) calculations. However, an effective model-based approach to verify these symmetry constraints remains unavailable. In this Letter, we construct a $k\cdot p$ model for $d$-wave altermagnets CuX$_2$ (X=F,Cl) using spin space group representations and apply it to calculate the anomalous Hall effect. The symmetry-imposed transport properties predicted by the model are in agreement with the DFT results, providing a foundation for further investigation into symmetry-restricted transport phenomena in altermagnetic materials.

cond-mat.mtrl-sci↗

arXiv2025

MPd5 kagome superconductors studied by density functional calculations

Kagome materials, which are composed of hexagons tiled with a shared triangle, have inspired enormous interest due to their unique structures and rich physical properties; exploring superconducting material systems with new kagome structures is still an important research direction. Here, we predict a type of kagome superconductor, MPd5 (M is a group-IIA metal element), and identify that it exhibits coexistence of superconductivity and nontrivial topological properties. We uncover its phonon-mediated superconductivity by the density functional theory for superconductors, predicting the superconducting transition temperatures (Tc) of 2.64, 2.03, and 1.50 K for CaPd5, SrPd5, and BaPd5, respectively. These Tc can be effectively tuned through the application of external pressure and electron doping. The present results also demonstrate that MPd5 have topological properties; e.g., CaPd5 shows topological nontrivial intersection near the Fermi level (EF). Our results indicate that MPd5 materials can be an emerging material platform with rich exotic physics in their kagome structures, and render themselves excellent candidates for superconducting and advanced functional materials that could be utilized in topological quantum computing and information technology.

cond-mat.supr-con↗

arXiv2023

Topological and nodal superconductor kagome magnesium triboride

Recently the kagome compounds have inspired enormous interest and made some great progress such as in the field of superconductivity and topology. Here we predict a different kagome magnesium triboride (MgB3) superconductor with a calculated Tc ~12.2 K and Tc ~15.4 K by external stress, the potentially highest among the reported diverse kagome-type superconductors. We reveal its various exotic physical properties including the van Hove singularity, flat-band, multiple Dirac points, and nontrivial topology. The system can be described by a two-band model with highly anisotropic superconducting gaps on Fermi surfaces. Its topological and nodal superconducting nature is unveiled by a recently developed symmetry indicators method. Our results suggest that MgB3 can be a new platform to study exotic physics in the kagome structure, and pave a way to seek for more superconductors and topological materials with XY3-type kagome lattice.

cond-mat.supr-con↗

arXiv2021

Nanodevices engineering and spin transport properties of MnBi2Te4 monolayer

Two-dimensional (2D) magnetic materials are essential for the development of the next-generation spintronic technologies. Recently, layered van der Waals (vdW) compound MnBi2Te4 (MBT) has attracted great interest, and its 2D structure has been reported to host coexisting magnetism and topology. Here, we design several conceptual nanodevices based on MBT monolayer (MBT-ML) and reveal their spin-dependent transport properties by means of the first-principles calculations. The pn-junction diodes and sub-3-nm pin-junction field-effect transistors (FETs) show a strong rectifying effect and a spin filtering effect, with an ideality factor n close to 1 even at a reasonably high temperature. In addition, the pip- and nin-junction FETs give an interesting negative differential resistive (NDR) effect. The gate voltages can tune currents through these FETs in a large range. Furthermore, the MBT-ML has a strong response to light. Our results uncover the multifunctional nature of MBT-ML, pave the road for its applications in diverse next-generation semiconductor spin electric devices.

cond-mat.mtrl-sci↗

arXiv2020

Multifunctional Lateral Transition-Metal Disulfides Heterojunctions

The intrinsic spin-dependent transport properties of two types of lateral VS2|MoS2 heterojunctions are systematically investigated using first-principles calculations, and their various nanodevices with novel properties are designed. The lateral VS2|MoS2 heterojunction diodes show a perfect rectifying effect and are promising for the applications of Schottky diodes. A large spin-polarization ratio is observed for the A-type device and pure spin-mediated current is then realized. The gate voltage significantly tunes the current and rectification ratio of their field-effect transistors (FETs). In addition, they all have sensitive photoresponse to blue light, and could be used as photodetector and photovoltaic device. Moreover, they generate the effective thermally-driven current when a temperature gratitude appears between the two terminals, suggesting them as potential thermoelectric materials. Hence, the lateral VS2|MoS2 heterojunctions show a multifunctional nature and have various potential applications in spintronics, optoelectronics, and spin caloritronics.

cond-mat.mtrl-sci↗

arXiv2020

Evaluating the exfoliation of two-dimensional materials with a Green's function surface model

Previous methods for the evaluation of the exfoliation of two-dimensional (2D) layered materials have drawbacks in computational efficiency and are unable to describe cases with semi-infinite substrates. Based on a Green's function surface (GFS) model, here we develop a new approach to efficiently determine the tendency of exfoliation of 2D materials from their bulk crystals or semi-infinite substrates. By constructing appropriate surface configurations, we may calculate the exfoliation energy more precisely and quickly than the traditional way with the slab model. Furthermore, the GFS approach can provide angle-resolved photoemission spectroscopy (ARPES) of surface systems for direct comparison with experimental data. Our findings indicate that the GFS approach is powerful for studies of 2D materials and various surface problems.

cond-mat.mtrl-sci↗

arXiv2019

MoB2:a new multifunctional transition metal diboride monolayer

Several layered transition metal borides can now be realized by a simple and general fabrication method [Fokwa et al.,Adv. Mater. 2018, 30, 1704181],inspiring our interest to transition metal borides monolayer. Here, we predict a new two-dimensional (2D) transition metal diboride MoB2 monolayer (ML) and study its intrinsic mechanical, thermal, electronic, and transport properties. The MoB2 ML has isotropic mechanic properties along the zigzag and armchair directions with a large Young's stiffness, and has an ultralow room-temperature thermal conductivity. The Mo atoms dominate the metallic nature of MoB2 ML. It shows an obvious electrical anisotropy and a current-limiting behavior. Our findings suggest that MoB2 ML is a promising multifunctional material used in ultrathin high-strength mechanical materials, heat insulating materials, electrical-anisotropy-based materials, and current limiters. It is helpful for the experimentalists to further prepare and utilize the transition metal diboride 2D materials.

cond-mat.mtrl-sci↗

arXiv2018

Origin of Improved Photoelectrochemical Water Splitting in Mixed Perovskite Oxides

Owing to the versatility in their chemical and physical properties, transition metal perovskite oxides have emerged as a new category of highly efficient photocatalysts for photoelectrochemical water splitting. Here, to understand the underlying mechanism for the enhanced photoelectrochemical water splitting in mixed perovskites, we explore ideal epitaxial thin films of the BiFeO3-SrTiO3 system. The electronic struture and carrier dynamics are determined from both experiment and density-functional theory calculations. The intrinsic phenomena are measured in this ideal sytem, contrasting to commonly studied polycrstalline solid solutions where extrinsic structural features obscure the intrinsic phenomena. We determined that when SrTiO3 is added to BiFeO3 the conduction band minimum position is raised and an exponential tail of trap states from hybridized Ti 3d and Fe 3d orbitals emerges near the conduction band edge. The presence of these trap states strongly suppresses the fast electron-hole recombination and improves the photocurrent density in the visible-light region, up to 16 times at 0 VRHE compared to the pure end member compositions. Our work provides a new design approach for optimising the photoelectrochemical performance in mixed perovksite oxides.

cond-mat.mtrl-sci↗