Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 139, Issue 5, Pages 1770-1773Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.6b12187
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Funding
- WPI Initiative on Materials Nanoarchitectonics of the Ministry of Education, Culture, Sports, Science and Technology of Japan
- JSPS KAKENHI [JP16K17756, JP15H02108, JP 26400355, JP16H06346]
- Grants-in-Aid for Scientific Research [26105010, 15H02108, 16K17756, 26105001, 26400355, 15K21719, 16H06346] Funding Source: KAKEN
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Single-component molecular conductors can provide a variety of electronic states. We demonstrate here that the Dirac electron system emerges in a single component molecular conductor under high pressure. First-principles density functional theory calculations revealed that Dirac cones are formed in the single component molecular conductor [Pd(dddt)(2)] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate), which shows temperature-independent resistivity (zero-gap behavior) at 12.6 GPa. The Dirac cone formation in [Pd(dddt)(2)] can be understood by a tight-binding model. The Dirac points originate from the HOMO and LUMO bands, each of which is associated with different molecular layers. Overlap of these two bands provides a closed intersection at the Fermi level (Fermi line) if there is no HOMO LUMO coupling. Two-step HOMO LUMO couplings remove the degeneracy on the Fermi line, resulting in gap formation. The Dirac cones emerge at the points where the Fermi line intersects with a line on which the HOMO LUMO coupling is zero.
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