Mai, Thi Ly; Tran, Vinh Hung published the artcile< DFT study of electronic structure properties of SrAFe4As4 (A = Rb and Cs) superconductors>, Reference of 128-09-6, the main research area is strontium rubidium cesium iron arsenide DFT electronic structure property.
Using the full-potential linearised APW method and the PBE generalized gradient approximation, the electronic structure properties of SrAFe4As4 (A = Rb and Cs) superconductors were determined and compared with those of their parents SrFe2As4 (Fmmm), SrFe2As2 (I4/mmm), RbFe2As2 and CsFe2As2. It is found that associated with the Van Hove singularities, densities of states of SrAFe4As4 around Fermi energy level, mostly caused by Fe-3d orbitals, are relatively high but not enough to account for enhancement of Tc in these materials. We suggest rather a relationship between Tc values and interband scattering strength, which depends on the number of electronic bands crossing EF and forming hole-like pockets around the G point and electron-like pockets at the corners of Brillouin zone. It is established that Fermi surfaces of SrAFe4As4 are described by 2D and manifest the behavior of ±s-wave gap in Cs- and nodal gap in Rb-based. Electron Localization Function demonstrates the presence of both valence and metallic bondings. However, there is a stronger covalent bonding in AF2As2 than in SrAFe4As4, suggesting that the weakness of covalency accompanies higher Tc values.
Computational Materials Science published new progress about Brillouin zone. 128-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C4H4ClNO2, Reference of 128-09-6.
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics