Electronic correlation and geometrical frustration in molecular solids: A systematic ab initio study of β^{′}-X[Pd(dmit)_{2}]_{2}
We systematically derive low-energy effective Hamiltonians for molecular solids β^{′}-X[Pd(dmit)_{2}]_{2} (X represents a cation) using ab initio density functional theory calculations and clarify how the cation controls the interdimer transfer integrals and the interaction parameters. The effective...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2020-09-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.2.032072 |