4 papers
Evidence of Haldane-Chain Physics in an Fe-Dehydroindigo Coordination Polymer
Ritam Chakraborty, T. V. Ramakrishnan
We investigate whether an Fe--dehydroindigo coordination polymer can support Haldane-chain physics in its intrinsic, substrate-free limit. Spin-orbit-coupled density-functional-the…
Interplay between Isomerization and Spin Crossover in 1D Fe-Indigo Coordination Polymers on Ag substrates
Ritam Chakraborty, Hongxiang Xu, Biao Yang +5
Spin-crossover (SCO) compounds offer a route to switchable molecular functionality in reduced dimensions. However, one-dimensional (1D) SCO chains, which offer the possibility to s…
Repairing PBE-Spurious Metallicity for HSE06-Level Screening of 2D Photocatalysts for Green Hydrogen Production
Ritam Chakraborty, Arpan Das
Semilocal PBE calculations can remove viable photocatalysts before screening by labeling narrow-gap semiconductors as metals. We address this failure mode in the Computational 2D M…
Giant Bulk-Rashba Splitting in Polar Topological Insulator BiSbTeSe
Ritam Chakraborty
Bulk-Rashba spin splitting is forbidden in tetradymite topological insulators like BiSe or BiTe, since their quintuple-layer stacking preserves inversion symmetry.…