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Effects of K doping on electronic structure of Ba1-xKxFe2As2 superconductor by ab-initio density functional theory
Sandoghchi, M ; Sharif University of Technology
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- Type of Document: Article
- DOI: 10.1016/j.physc.2014.09.011
- Abstract:
- The crystal and electronic structures of normal phase of Ba1-xKxFe2As2 for x = 0.0, 0.5 and 1.0 have been studied by using pseudopotential Quantum Espresso code based on ab-initio density functional theory. Effects of K doping on the crystal structure and lattice parameters have been calculated and compared with the experimental and computational reported data for similar compounds. The metal-metal bonding scenario was used to explain the changes of lattice parameters by K doping. The electronic structure of this system including of density of states and band structure have been calculated and investigated by K doping. One of the interesting results is that a larger peak is appeared near the Fermi level by increasing of the K doping. These changes could produce a potential for creation of the superconducting state in this system
- Keywords:
- Fe-pnictide superconductor ; Electronic structure ; Chemical bonds ; Computation theory ; Crystal structure ; Doping (additives) ; Iron compounds ; Lattice constants ; Superconducting materials ; Ab initio ; BaFe2As2 ; K-doping ; Density of state ; Metal-metal bonding ; Normal phase ; Pnictides ; Pseudopotentials ; Superconducting state ; Density functional theory
- Source: Physica C: Superconductivity and its Applications ; Vol. 507, issue , Dec , 2014 , p. 22-24
- URL: http://www.sciencedirect.com/science/article/pii/S0921453414002986