Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations
We have studied the electronic structure of Cu(tmdt)2, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is strong antiferromagnetic (AFM) exchange coupling along...
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| Format: | Article |
| Language: | English |
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MDPI AG
2012-08-01
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| Series: | Crystals |
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| Online Access: | http://www.mdpi.com/2073-4352/2/3/1210 |
| _version_ | 1828114010798555136 |
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| author | Kiyoyuki Terakura Shoji Ishibashi |
| author_facet | Kiyoyuki Terakura Shoji Ishibashi |
| author_sort | Kiyoyuki Terakura |
| collection | DOAJ |
| description | We have studied the electronic structure of Cu(tmdt)2, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is strong antiferromagnetic (AFM) exchange coupling along the crystal a-axis. The electronic structures are analyzed in terms of the molecular orbitals near the Fermi level of isolated Cu(tmdt)2 molecule. This analysis reveals that the system is characterized by the half-filled pdσ(−) band whose intermolecular hopping integrals have strong one-dimensionality along the crystal a-axis. As the exchange splitting of the band is larger than the band width, the basic mechanism of the AFM exchange coupling is the superexchange. It will also be shown that two more ligand orbitals which are fairly insensitive to magnetism are located near the Fermi level. Because of the presence of these orbitals, the present calculation predicts that Cu(tmdt)2 is metallic even in its AFM state, being inconsistent with the available experiment. Some comments will be made on the difference between Cu(tmdt)2 and Cu(dmdt)2. |
| first_indexed | 2024-04-11T12:17:53Z |
| format | Article |
| id | doaj.art-136239769da24e568f494150e7a35ad0 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-11T12:17:53Z |
| publishDate | 2012-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-136239769da24e568f494150e7a35ad02022-12-22T04:24:11ZengMDPI AGCrystals2073-43522012-08-01231210122110.3390/cryst2031210Electronic Structure of Cu(tmdt)2 Studied with First-Principles CalculationsKiyoyuki TerakuraShoji IshibashiWe have studied the electronic structure of Cu(tmdt)2, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is strong antiferromagnetic (AFM) exchange coupling along the crystal a-axis. The electronic structures are analyzed in terms of the molecular orbitals near the Fermi level of isolated Cu(tmdt)2 molecule. This analysis reveals that the system is characterized by the half-filled pdσ(−) band whose intermolecular hopping integrals have strong one-dimensionality along the crystal a-axis. As the exchange splitting of the band is larger than the band width, the basic mechanism of the AFM exchange coupling is the superexchange. It will also be shown that two more ligand orbitals which are fairly insensitive to magnetism are located near the Fermi level. Because of the presence of these orbitals, the present calculation predicts that Cu(tmdt)2 is metallic even in its AFM state, being inconsistent with the available experiment. Some comments will be made on the difference between Cu(tmdt)2 and Cu(dmdt)2.http://www.mdpi.com/2073-4352/2/3/1210single-component molecular conductorCu(tmdt)2electronic structurefirst-principles calculationantiferromagnetic state |
| spellingShingle | Kiyoyuki Terakura Shoji Ishibashi Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations Crystals single-component molecular conductor Cu(tmdt)2 electronic structure first-principles calculation antiferromagnetic state |
| title | Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations |
| title_full | Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations |
| title_fullStr | Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations |
| title_full_unstemmed | Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations |
| title_short | Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations |
| title_sort | electronic structure of cu tmdt 2 studied with first principles calculations |
| topic | single-component molecular conductor Cu(tmdt)2 electronic structure first-principles calculation antiferromagnetic state |
| url | http://www.mdpi.com/2073-4352/2/3/1210 |
| work_keys_str_mv | AT kiyoyukiterakura electronicstructureofcutmdt2studiedwithfirstprinciplescalculations AT shojiishibashi electronicstructureofcutmdt2studiedwithfirstprinciplescalculations |