Defects can significantly influence the low‐energy electronic structure of superconducting materials with spin–orbit coupling and Zeeman fields. In this work, we present a comparative numerical study of defect‐induced spectral features in a two‐dimensional Rashba–Zeeman superconducting model using a Green's function embedding approach. Spatially resolved and energy‐resolved unnormalized local density‐of‐states (LDOS) calculations are analyzed together with the extracted in‐gap‐state energies and radial LDOS profiles. Magnetic impurities, vacancy‐like perturbations, and local suppression of the superconducting pairing amplitude generate localized subgap spectral responses whose energies, spectral weights, and spatial structures depend on the microscopic form of the perturbation and the model parameters. For the magnetic impurity, the evolution of the in‐gap state with impurity strength is consistent with the established behavior of Yu–Shiba–Rusinov‐type states, while the radial LDOS exhibits nonmonotonic spatial modulations superimposed on an overall decaying envelope. The response to an in‐plane Zeeman‐field component is also defect dependent: The three perturbations exhibit distinct zero‐energy LDOS amplitudes and corresponding evolution of their in‐gap‐state energies. The principal contribution of this work is a side‐by‐side comparison of these three local perturbation channels using the same host model and Green function framework. These results provide a comparative characterization of defect‐induced LDOS responses and illustrate how local perturbations influence the quasiparticle spectrum in spin–orbit‐coupled superconductors within a non‐self‐consistent Bogoliubov–de Gennes framework.
In our study of the thermal transport properties of ZnSe during the substitution process, we surprisingly found that the proportion of Cu substitution can effectively regulate the anisotropy of ZnSe’s thermal conductivity (TC). Specifically, 50% Cu substitution induces a pronounced anisotropy, while the other substitution levels (0%, 25%, and 75%) exhibit isotropic TC. In this structure, the contribution of optical phonons to TC anomalously exceeds that of the acoustic phonon branches. This phenomenon fundamentally arises because optical phonons possess relatively high group velocities, enabling them to cross the LA branch and strongly interact with the TA branches. More importantly, such interactions also cause hybridization at the crossing points, leading to the opening of bandgaps, while also splitting two degenerate TA branches into distinct ones. As a result, the 50% substituted model exhibits anisotropic TC. Further analysis of bonding strength and mechanical properties shows that the 50% substituted model displays the most pronounced differences in bond strength, with its Young’s modulus, shear modulus, and Poisson’s ratio all presenting significant anisotropy. This provides both structural and mechanical explanations for the observed anisotropy in TC.
In gas‐insulated equipment, detecting trace sulfur hexafluoride (SF6) decomposition products is critical for diagnosing insulation faults. Here, the thermodynamic stability, gas adsorption behaviors toward key SF 6 byproducts (H 2 S, SO 2 , SOF 2 , and SO 2 F 2 ), and the electronic transport properties of transition‐metal‐doped (TM = Fe, Co, Ni) GaN monolayers are systematically investigated using density functional theory combined with the nonequilibrium Green’s functions. The TM dopants preserve the semiconducting nature of the GaN monolayer while effectively tuning its bandgap. Notably, the Fe‐doped GaN monolayer exhibits reversible adsorption toward H 2 S with a reasonable recovery time of 32.7 s at 500 K, indicating its great potential as a reusable H 2 S sensor, while demonstrating strong chemisorption toward SO 2 , SOF 2 , and SO 2 F 2 with pronounced bandgap alterations. Electronic transport simulations based on a Fe‐doped GaN field‐effect transistor model further demonstrate superior sensitivity and selectivity toward these gases. In particular, distinct negative differential resistance behaviors and pronounced current responses provide a viable electronic fingerprint for discriminating specific SF 6 decomposition products. These findings provide valuable theoretical guidelines for designing 2D GaN‐based gas sensors for fault diagnostics in high‐voltage equipment.
Using density functional theory (DFT), we conduct a comprehensive theoretical investigation of the quaternary Heusler alloys CrMnRhZ (Z = Sn, Sb). Our study focuses on analyzing the stability, electronic structure, magnetism, exchange interactions, and Curie temperature of these alloys. The calculation results show that CrMnRhSn and CrMnRhSb exhibit half‐metallicity. The magnetic calculations show that the alloys have integer magnetic moments and adhere to the Slater–Pauling rule, M t = Z t − 24. Based on crystal field theory, orbital hybridization theory, and exchange interactions, the coupling mechanism of electrons and the origin of integer magnetic moments are analyzed. Based on the Heisenberg model, we use the Monte Carlo method to calculate the Curie temperatures of CrMnRhZ (Z = Sn, Sb), which were 480 and 230 K, respectively. Our simulations show that although both compounds exhibit half‐metallic properties, their practical application is limited by distinct challenges.
First‐principles‐based density functional theory simulations have been carried out to investigate the electronic and physical properties of Janus TaSeS monolayer in 1H‐phase. The optimized structure shows non‐magnetic ground state with lattice parameter of 6.35 Å. The negative values of cohesive (−6.51 eV) and formation (−1.26 eV) energies reveal its chemical stability, and the positive values of frequencies in acoustic branch indicate its dynamical stability. The metallic behavior of the material is confirmed due to contribution of dz 2 ‐orbital near the Fermi level, a characteristic of cold metallic‐like materials. The elastic constants satisfy Born–Huang criteria, confirming the mechanical stability of the material. The value of Poisson's ratio (0.36) confirms the ductile behavior. The 2D polar plots show isotropic properties for both in‐plane stiffness and Poisson's ratio. The onset of nonlinear elastic behavior due to the effect of both uniaxial and biaxial strain is analyzed. The variation of C p and C v within the Dulong–Petit limit is in agreement with the Debye T 3 ‐law. The analysis of optical properties within the range of 0–14 eV photon energy reflects the applications of TaSeS in various functionalities within ultraviolet to infrared regions.
