Antiferromagnetism in Potassium-Doped Polycyclic Aromatic Hydrocarbons

Zhong, Guo‐Hua; Huang, Zhegang; Lin, Hai‐Qing

doi:10.1109/tmag.2014.2329602

Cited by 16 publications

(7 citation statements)

References 17 publications

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“…Previous studies have pointed out that doped PAHs are often at the AFM ground state [10][11][12][13] . Hence, we have investigated the magnetism of K-doped p-terphenyl.…”

Section: E Electronic Structuresmentioning

confidence: 99%

Structural and Bonding Characteristics of Potassium-Doped p-Terphenyl Superconductors

Zhong

Wang

et al. 2018

J. Phys. Chem. C

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Recently, there is a series of reports by Wang et al. on the superconductivity in K-doped pterphenyl (KxC18H14) with the transition temperatures range from 7 to 123 Kelvin. Identifying the structural and bonding character is the key to understand the superconducting phases and the related properties. Therefore we carried out an extensive study on the crystal structures with different doping levels and investigate the thermodynamic stability, structural, electronic, and magnetic properties by the first-principles calculations. Our calculated structures capture most features of the experimentally observed X-ray diffraction patterns. The K doping concentration is constrained to within the range of 2 and 3. The obtained formation energy indicates that the system at x = 2.5 is more stable. The strong ionic bonding interaction is found in between K atoms and organic molecules. The charge transfer accounts for the metallic feature of the doped materials. For a small amount of charge transferred, the tilting force between the two successive benzenes drives the system to stabilize at the antiferromagnetic ground state, while the system exhibits non-magnetic behavior with increasing charge transfer. The multiformity of band structures near the Fermi level indicates that the driving force for superconductivity is complicated.

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“…Previous studies have pointed out that doped PAHs are often at the AFM ground state [10][11][12][13] . Hence, we have investigated the magnetism of K-doped p-terphenyl.…”

Section: E Electronic Structuresmentioning

confidence: 99%

Structural and Bonding Characteristics of Potassium-Doped p-Terphenyl Superconductors

Zhong

Wang

et al. 2018

J. Phys. Chem. C

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“…from the C atomic contribution. 24 So comparing with K-doped phenanthrene, Sm-doped phenanthrene has stronger magnetism.…”

Section: Resultsmentioning

confidence: 99%

The first-principles investigations on magnetic ground-state in Sm-doped phenanthrene

et al. 2017

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Based on the density functional theory plus the effective Coulomb repulsion U, we have investigated the crystal structure, electronic properties and magnetic characteristics in Sm-doped phenanthrene, recently characterized as a superconductor with Tc∼5−6 Kelvin. Calculated total energies of different magnetic states indicate that Sm-doped phenanthrene is stable at the ferromagnetic ground-state. Considered the strong electronic correlations effect due to the intercalation of Sm-4f electrons, we found that the Sm-4f contributes to the Fermi surface together with C-2p, which is different from K-doped phenanthrene. Compared with alkali-metal-doped phenanthrene, Sm atom has larger local magnetic moment, which suppresses the superconductivity in conventional superconductors. Our results indicate that the electron-electron correlations play an important role in superconductivity of Sm-doped phenanthrene.

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“…The local spin per molecule is about 0.32 µ B in antiferromagnetic state, which is in a good agreement with previous experimental and theoretical reports. [35,40,41] Fig. 3 displays the spin density of (KBa) 1 PHA-C in antiferromagnetic state, which is the difference of charge density between spin up charge and spin down charge.…”

Section: Magnetic Propertiesmentioning

confidence: 99%

Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method

et al. 2019

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By first principles method, we have determined the geometric configuration of K/Ba-codoped phenanthrene based on the formation energy calculations, and systematically investigated its electronic and magnetic properties. There are two bands crossing Fermi energy which mainly result from the LUMO+1 orbitals of two phenanthrene molecules in a unit cell, and the cylinder-like Fermi surface along the Γ -Z direction reflects the two-dimension character of metallic conduction of K/Ba-codoped phenanthrene. Compared to K-doped phenanthrene, K/Ba-codoping can donate more electrons to molecule to modify the electronic structure,while the intercalation of dopants does not result in the large distortion of molecule. (KBa)1phenanthrene is a magnetic metal with the spin moment of 0.32 µB per each molecule, and unexpectedly, the spins gather in one edge of molecule rather than a uniform distribution on the whole molecule. Our results demonstrate that codoping of monovalent and bivalent metals is an effective approach to modulate the electronic properties of metal-doped hydrocarbons.

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Antiferromagnetism in Potassium-Doped Polycyclic Aromatic Hydrocarbons

Cited by 16 publications

References 17 publications

Structural and Bonding Characteristics of Potassium-Doped p-Terphenyl Superconductors

Structural and Bonding Characteristics of Potassium-Doped p-Terphenyl Superconductors

The first-principles investigations on magnetic ground-state in Sm-doped phenanthrene

Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method

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