Ab initio evidence for a framework-preserving spin-polarized high-DOS state in D-type carbon schwarzite C136

Abstract

Negative Gaussian curvature provides an unusual route for designing electronic structure in extended sp2 carbon networks. Here I report ab initio density-functional calculations on the D-type carbon schwarzite C136, focusing on the response of the ideal high-symmetry framework to spin polarization and fixed-cell ionic distortion. A partial spin-polarized fixed-cell relaxation lowers the total energy by approximately 0.213 eV per 136-atom cell over six completed ionic steps. The distortion remains moderate: the RMS atomic displacement is approximately 0.098 Angstrom, the maximum atomic displacement is approximately 0.200 Angstrom, the RMS C-C bond-length change for the 170 reference bonds shorter than 1.80 Angstrom is only approximately 0.0107 Angstrom, and no unphysically short C-C contacts below 1.20 Angstrom are found. A separate clean from-scratch spin-polarized SCF calculation on the last saved distorted geometry converges successfully to a magnetic state with total energy -2490.35442340 Ry, total magnetization 10.63 muB/cell, and absolute magnetization 12.94 muB/cell. Spin-resolved DOS calculations further show that the distorted geometry retains a high density of states near the Fermi level. A 3x3x3 diagnostic DOS gives N(EF) approximately 42.84 states/eV/cell, while a 4x4x4 validation DOS gives N(EF) approximately 42.85 states/eV/cell, demonstrating that the high-DOS character is robust with respect to this k-point refinement. These results support the interpretation of C136 as a negative-curvature carbon parent phase near coupled spin-lattice and high-DOS electronic instabilities. Superconductivity is not established here; rather, the results motivate a search for stabilized, distorted, doped, or intercalated descendants of D-type carbon schwarzites.