Yuncheng Xie | Searcharxiv

arXiv2026

First-Principles Quantum-Spectral framework for Elementary Vortex Pinning in superconductors

The critical current of a type-II superconductor is controlled by vortex pinning, whose microscopic input is the elementary pinning force. Scanning tunneling spectroscopy has shown that a defect pins a vortex by reorganizing the Caroli--de Gennes--Matricon (CdGM) states in its core, but why this spectral reorganization amounts to a pinning force has lacked a quantum-mechanical, first-principles account. Here we establish a transferable first-principles computational framework for elementary vortex pinning, in which defect-resolved DFT/Wannier electronic structures are embedded into a finite-box projected Bogoliubov--de Gennes free-energy formalism to convert quasiparticle spectral reorganization into vortex-pinning energies and forces. Using this framework, we confirm that the defect-induced reorganization of the vortex-core spectrum is the microscopic origin of the elementary pinning force. The force is evaluated as a finite-box vortex-insertion free energy whose four-configuration subtraction isolates the meV-scale interaction from much larger backgrounds. With the superconducting gap scale and vortex-core profile fixed from experiments, the FeSe Fe-site vacancy reproduces the microscopic STM force scale together with the measured spectral reorganization. All five point defects in FeSe and FeTe pin attractively, with FeTe Fe-site vacancy strongest. Elementary vortex pinning thereby becomes a computable electronic-structure quantity, opening the first-principles screening of point defects toward higher critical currents.

cond-mat.supr-con↗

arXiv2026

Symmetry Adapted Analysis of Screw Dislocation: Electronic Structure and Carrier Recombination Mechanisms in GaN

As fundamental one-dimensional defects, screw dislocations profoundly reshape the energy landscape and carrier dynamics of crystalline materials. By restoring the exact algebra of the screw dislocation group, we unveil the latent symmetry constraints that govern the electronic structure, providing a more rigorous physical picture than the conventional treatments. When applied to GaN, the method yields a band-connectivity constraint and rigorous dipole selection rules for polarization-resolved transitions. Combined with computed Hamiltonian matrix, the approach gives symmetry-filtered radiative and dielectric calculations and reveals a piezoelectrical effect at the dislocation core that strongly suppresses radiative recombination. The pronounced dominance of non-radiative capture over radiative recombination highlights the detrimental impact of screw dislocations on the luminous efficiency of GaN, providing a theoretical foundation for optimizing dislocation-limited optoelectronic devices.

cond-mat.mtrl-sci↗