Ab initio calculation of pristine picene and potassium doped pi cene
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ab initio calculation of pristine picene and potassium doped pi cene. Kotaro Yamada Kusakabe laboratory. Reference: T. Kosugi et al . : J . Phys. Soc. Jpn . 78 ( 2009) 113704 . R . Mitsuhashi et al .: Nature 464 (2010) 76 .

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Ab initio calculation of pristine picene and potassium doped pi cene

abinitio calculation of pristine piceneand potassium doped picene

Kotaro Yamada


Reference: T. Kosugiet al.: J. Phys.Soc. Jpn. 78(2009) 113704 .

R. Mitsuhashiet al.: Nature 464(2010) 76 .

G. Giovanettiet al.: Phys. Rev. B 83 (2011) 134508 .



  • Introduction

  • Paper’s reviews:

    Discovery of the superconductivity in K-doped picene

  • Pristine piceneand potassium doped picene

  • abinitio calculation of picene

  • Summary

  • My work: LDA v.s. beyond LDA



  • Why does Superconductivity have value to study?

Today’s normal

Power cable

Superconducting power cable

To realize ecological


  • ・Why am I studying about hydrocarbon superconductor?

Study on



Discovery of new mechanism

What is p icene c 22 h 14

What is picene?→C22H14

K-doping creates


  • picenehas 5 benzene units with the shape of an arm chair .


From wikipedia


R. Mitsuhashi, et al.: Nature 464 (2010) 76.

The structure of pristine picene

The structure of pristine Picene

  • Two dimensional electronicstructure of pristine piceneis fixed.

  • Exp. & Theory agree!

  • Pristinepicenehas the herringbone structure.

T. Kosugiet al.:

J.Phys.Soc.Jpn. 78(2009) 113704.

R. Mitsuhashi, et al.: Nature 464 (2010) 76.

Herringbone structure

Herringbone structure

There are several crystals of hydrocarbons with the Herringbone structure.




The herringbone structure appears to balance local electric polarizations of molecules.

A structure of potassium doped p icene

A structure of potassium doped picene

Tc=7K or 18K

  • Superconductorin experiment

  • Structure by theory

However, crystal structure is unknown.

This picture is theoretical image.

G. Giovanettiet al.: Phys. Rev. B 83 (2011) 134508.

Possible origin of s uperconductivity

Possible origin of superconductivity

Superconductivity of K3-Picene may appear owing to

  • Electron-Phonon interaction

    • Electrons are bounded by electron-phonon interaction, which forms the Cooper pairs.

  • Electron-electron interaction

    • Electrons in a pair are repelled each other by the repulsion. But, in an unconventional superconductor, the repulsion may induce pairing.

  • Pair-Hopping Mechanism* for layered superconductor

* K. Kusakabe, J.Phys. Soc. Jpn 78, 114716(2009)

The unconventional superconductor: 異方的超伝導などの非BCS型超伝導を指す.

Ab initio ca lculation of p icene

abinitio calculation of picene

In the density functional theory, we may apply,

⇒LDA(Local Density Approximation)


⇒GGA(Generalized Gradient Approximation)


  • Bothapproximation are efficient with some accuracy.

Structure relax calculation

structure relax calculation

Initial condition


・atomic position


Input data

Simultaneously out put


“Quantum espresso”


・Total force

・Total Energy

・Internal stress

Out put

What can we extract from output information

What can we extract from output information?

  • Total force

    meta stable state.

    →finding specific one of the stable state

  • Total Energy

  • Internal stress

Calculation results with gga

Calculation results with GGA

Viewing from y direction



  • To investigate superconducting K-doped picene, we determined K3-picene by the structural determination using GGA.

  • Pristine and potassium-doped picenehave the herringbone structure.

  • Using ab initio method, it is able to calculate K3-picene’s structure in both atmoicand electronic-degrees of freedom.

Future work

Future work

  • Icalculate K3-Picene using quantum espresso with LDA and GGA .

  • Decide which approximation tells a result close to the experimental result.

  • Calculate the band structure.

  • Identify the Fermi surface.

  • Consider similarity of doped picene with other hydro-carbon superconductors.

  • Not only calculation structure with quantum espresso,but Tcalso needs to be evaluated

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