Effects of K doping on electronic structure of Ba1-xKxFe2As2 superconductor by ab-initio density functional theory

作者：Sandoghchi M; Khosroabadi H^*; Akhavan M

来源：Physica C-Superconductivity and Its Applications, 2014, 507: 22-24.

DOI：10.1016/j.physc.2014.09.011

• Fe-pnictide superconductor
• BaFe2As2
• Density functional theory
• Electronic structure

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.

• 出版日期2014-12-15