Theoretical investigation of electronic and superconducting properties of Beryllium-doped iron-based superconductor: A first-principles study

摘要: Abstract We have performed a comprehensive set of calculations to study the influence Be -alloying on electronic and superconducting properties Iron-Selenium (FeSe). considered FeSe 1 - x (where x = 0.0–1.0) density functional theory (DFT) implemented in Vienna ab initio simulation package (VASP) SPRKKR structure code. In our study, both spin-unpolarized spin-polarized using LDA been executed assess role substitutional alloying this material. found that these systems are non-magnetic under into FeSe. addition, we calculated Bloch spectral function Fermi surface alloys through Be, makes system disordered shows its robust nature against alloying. The effect disorder total states (DOS) has investigated as result, it shifts DOS towards higher values at level. Coherent potential approximation supercell method VASP used handle for studies. Based DFT zero temperature, electrical conductivity decreases by increasing concentration Se sites. Furthermore, also estimated transition temperature ( T c ) alloys. However, experimental evidence 0.94 0.06 alloys, reported other concentrations hypothetically might be helpful synthesis new materials, experimentally.