A Possible New Parent Compound Sr4Al2O6Fe2As2 with High-TC Superconductivity

作者：Zhang, Yun-Li^*; Zhang, Ji-Hua; Tao, Xiang-Ming; Tan, Ming-Qiu

来源：Journal of the Physical Society of Japan, 2012, 81(2): 024713.

DOI：10.1143/JPSJ.81.024713

• superconducting materials
• ab initio
• electronic structure

Inspired by the experiments of (Sr2VO3)(2)Fe2As2 and (Ca4Al2O6-x)(Fe2As2), the density-functional theory calculations are carried out to predict a possible parent compound (Sr4Al2O6)(Fe2As2) for iron-based superconductors. The magnetic orders of Fe atoms are easy to adopt striped anti-ferromagnetic (S-AFM) order for its ground state. The longest d(FeAs) and the angle (Fe-As-Fe) most close to 109.47 degrees are forecasted compared with (Sr2VO3)(2)Fe2As2 and (Ca4Al2O6-x)(Fe2As2) for the nonmagnetic (NM) configuration, which may imply that (Sr4Al2O6)(Fe2As2) is a potential parent compound of high-T-C superconductors. The densities of states around the Fermi energy (E-F) mainly come from the Fe-3d orbital for both NM and S-AFM configurations. The band structure computation shows that this compound is anisotropic and the Fermi surface sheets of (Sr4Al2O6)(Fe2As2) are similar to (Ca4Al2O6)(Fe2As2) for the NM configuration. The result will be helpful for looking for new type of iron-based superconductors.

• 出版日期2012-2
• 单位湘潭大学; 浙江大学