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Ab-initio Calculations of Electronic and Phonon Structures of Ba1-xKxFe2As2 (x = 0,0.5,1) Superconductor

Sandoghchi, Mohammad | 2012

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 43031 (04)
  4. University: Sharif University of Technology
  5. Department: Physics
  6. Advisor(s): Khosroabadi, Hossien; Akhavan Farshchi, Mohammad
  7. Abstract:
  8. After discovery of superconductivity in 1911 people try to find superconductors with higher Tc. High Tc superconductivity in cuprates and iron based superconductors was discovered in 1986 and 2008 respectively. However, there is not any unit theory for high Tc superconductivity in cuprates or iron based superconductors. Study of electronic and phonon structures of high Tc superconductor compounds can lead to find theory of high Tc superconductivity.
    In this dissertation electronic structure of Ba1-xKxFe2As2, which belongs to class of 122 of iron based superconductor, under potassium doping x=0,0.5,1 has been studied. To this end ab-initio method and Density functional theory have been used to relax systems and calculate density of state, band structure and Fermi surface at mentioned x and effects of potassium doping on these quantities have been studied. Doping of potassium increase density of state at Fermi energy and lead to different shape of Fermi surface and bands close to Fermi energy. Also phonon spectrum of parent compound BaFe2As2 has been calculated in non magnetic phase. Most differences between calculated phonon spectrum in this thesis and similar works have been done by other people are observed near 200 cm-1 and 300 cm-1 frequencies which are results of ignoring magnetic structure
  9. Keywords:
  10. Ab Initio Calculation ; Density Functional Theory (DFT) ; Electron Structure ; Electron-Phonon Interaction ; Iron Based Superconductor

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