Ab initio derivation and exact diagonalization analysis of low-energy effective Hamiltonians for β^{′}-X[Pd(dmit)_{2}]_{2}
The molecular solids β^{′}-X[Pd(dmit)_{2}]_{2} (where X represents a cation) are typical compounds whose electronic structures are described by single-orbital Hubbard-type Hamiltonians with geometrical frustration. Using the ab initio downfolding method, we derive the low-energy effective Hamiltonia...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2021-12-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.3.043224 |