arXiv subjects

Andrey Tokarev

Publications and source records attributed to Andrey Tokarev.

2 recordsLinked to original sources

arXiv2026

UnReal-B : Real-Space DFT Solver for Matter in Extreme Magnetic Fields

As new observational technologies reveal increasingly detailed properties of neutron star surfaces, the demand for accessible and extensible theoretical modeling tools continues to grow. We present UnReal-B, a real-space Density Functional Theory solver for one-dimensional chains of matter in extreme magnetic fields $B \approx 10^{12} - 10^{15},\mathrm{G}$. By employing the adiabatic approximation, UnReal-B, provides a streamlined numerical framework for calculating the electronic structure of strongly magnetized condensed matter. The solver is benchmarked against published results for several astrophysically relevant elements, demonstrating excellent agreement while maintaining a comparatively simple and transparent implementation. Released as open-source software, UnReal-B facilitates reproducible and community-driven investigations of neutron-star surface matter and provides a foundation for future developments motivated by emerging observational constraints.

astro-ph.IM↗

arXiv2012

Stability of quasi-two dimensional zigzag carbon and its reaction pathway to graphene

Using the density functional theory we investigate a quasi-two dimensional carbon allotrope, ZzC, formed by square carbon lattice buckled in zigzag manner. By analyzing the Kohn-Sham energy and phonon dispersion obtained by lattice dynamical calculations we show that ZzC is stable with binding energy of 7.46 eV per atom. To examine the possible route of formation we find out reaction pathway from ZzC to graphene using nudge elastic band method, generalized for solid state calculations. The reaction pathway shows the formation of carbyne as the intermediate state. Such a pathway is seen to exhibit two transitions states with reaction barriers of 0.21 eV/atom from ZzC to carbyne, and of 1.19 eV/atom from graphene to carbyne. Although ZzC is stable, upon hydrogenation it dissociates and prefers the carbyne-like structure by forming chains of polyacetylene.

cond-mat.mtrl-sci↗