DFT-calculation of doped Picene

The DFT-calculation of Potassium doped PiceneKotaro YamadaKusakabe labolatory1ContentsIntroduction .experimental articlewhat I can doHow to

Main part. As a resultoutput datum of K3Picene.output datum of K2PiceneSummary & Future work

2Experimental article

Pristine PiceneKx-Picene (x=3.3)Tc = 18KR. Mitsuhashi, et. al. Nature 464 (2010) 76.introduction3Image of pristine and doped PiceneorganicsemiconductorSuperconductorPotassiumPiceneG. Giovanetti et al.: Phys. Rev. B 83 (2011) 134508.introduction4A contraversyKubozono group K3Picene is superconductor VsSawa groupmost of samples are K2Picene and semiconductor by Xray observation

Each statement cant be deniedWhat can I do for this subject??

Logical calculation.To interpret the datumTo state a hypothesis.introduction6Logical calculationpossible model in meta stable state .

introduction7How to8input dataRelax calculation Atomic structureband calculation band structure Fermi surfaceOutput data

Based on the density functional theory.Quantum espresso9Dimensionality of Fermi surface

1dimension2dimension3dimension10

carbonhydrogenHerring bone structureabcExample of atomic structure

11Condition8.4806.15413.5155.035Unit cell parameter for K3PiceneCell parameter 1monoclinicR. Mitsuhashi, et. al. Nature 464 (2010) 76.Kubozono group presented

Unit cell parametera=8.480,b=6.154,c=13.515in13Unit cell parameter for K2Picene7.93027.638612.9655Cell parameter 2orthorhombic2;T. satou et al.:(2011). 24aTD-4Unit cell parametera=7.9302,b=7.6386,c=12.9655 inUnit cell parameter for K2Picene7.93027.638625.931Cell parameter 3orthorhombic2;T. satou et al.:(2011). 24aTD-4Sawa group presented

Unit cell parametera=7.9302,b=7.6386,c=25.931 inas a result

The structure of K3Picene with cell parameter 1potassiumCarbon(Picene) hydrogen

abcacb17

6.7453 eV6.7453 eVeV

a*b*c*YTZX S RU X18

ab

a*b*c*YTZX S RU X6.9453 eV

The structure of K2Picene with cell parameter2abc

4.9779 eV

a*b*c*YTZX S R U X

5.0779 eVYT Z X S R U Xa*b*c*

5.1779 eVa*b*c* Y TZ X S RU XThe structure of K2Picene with cell parameter3

Y T Z X S R U X Y T Z X S R U XCell parameter 3Cell parameter 2summaryK2Picene has narrow band gapK2Picene has different band structure in cell parameterin fact potassium atoms may be localized in some layera slightly doped semiconductor may become a superconductor

Find any other possible meta stable state.Find Fermi surface becomes the factor of superconductivity.Future work26