Emergent Spin Frustration in Neutral Mixed-Valence 2D Conjugated Polymers: A Potential Quantum Materials Platform [Dataset]
12 pages. -- Fig. S1. Electronic band structures (top) and periodic atomic structures (bottom). -- Fig. S2. Atomically-resolved spin population maps (spin-up: blue; spin-down: red) for B-mv-2DCP. -- Fig. S3. Electronic density of states (DOS) plots for in the FM (left) and AFM (right) configurations...
| Autores: | , , , |
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| Tipo de recurso: | conjunto de datos |
| Fecha de publicación: | 2023 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/336829 |
| Acceso en línea: | http://hdl.handle.net/10261/336829 |
| Access Level: | acceso abierto |
| Palabra clave: | Organic quantum materials Materials thus provides Employ accurate first Dimensional conjugated polymers Conjugated linkers 2d spin frustration 2 Valence molecular systems Highly attractive platform Emergent spin frustration Diamagnetic insulating states Analogous neutral mixed Neutral mixed Magnetic states Highly promising Emergent superexchange Extended mixed Valence 2dcps Triangular sublaticce Surprisingly strong Robust basis Principles calculations Potential applications Parent compounds Nodal center New class Mediated antiferromagnetic Magnetic properties Interest stems Future bottom Extensively studied Device technologies Cuprate superconductors Carbon sp Boron results |
| Sumario: | 12 pages. -- Fig. S1. Electronic band structures (top) and periodic atomic structures (bottom). -- Fig. S2. Atomically-resolved spin population maps (spin-up: blue; spin-down: red) for B-mv-2DCP. -- Fig. S3. Electronic density of states (DOS) plots for in the FM (left) and AFM (right) configurations for N-mv-2DCP. -- Fig. S4. Atomically-resolved spin population maps. -- Fig. S5. Atomically-resolved spin population maps for cyclo-para-phenylmethine (analog molecular cycle of C-2DCP). -- Fig. S6. Singly occupied natural orbitals (SONO) for the singlet ground state of the CB- model with two magnetic centres. -- Fig. S7. Average of the absolute atomically-partitioned αC spin population, 〈||〉, during 3 ps of an ab initio molecular dynamics (AIMD) simulation of N-mv-2DCP at 300 K using the PBE0 functional. -- Fig. S8. Z-view (top) and y-view (bottom) of the fully optimized atomic structures (both atomic coordinates and cell parameters) for the ox-N-mv-2DCP, N-mv-2DCP and Cl-N-mv-2DCP. -- Fig. S9. Species-projected electronic density of states (PDOS) plots for: ox-N-mv-2DCP (left), N-mv-2DCP (middle) and Cl-N-mv-2DCP (right) per unit cell for the FM solution. -- Fig. S10. Estimated variance of U/t in ox-N-mv-2DCP, N-mv-2DCP and Cl-N-mv-2DCP assuming a single band Hubbard model on a 2D triangular lattice (i.e. the emergent lattice of αC centres). -- Magnetic coupling constant calculations. -- Fig. S11. Magnetic solutions used to extract the magnetic coupling constants described in the text. -- Rationalizing of CN- and CB- differences via molecular orbital diagrams. |
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