BaTi2Bi2O的电子结构与磁性

采用第一性原理方法,对BaTi₂Bi₂O的电子结构和磁性进行计算.非磁性态的计算结果显示:费米能级处的态密度主要来自d_z²,d_x²-y²和d_xy三个轨道,同时费米面也主要有三部分组成,并且将其沿着矢量q₁=(π/a,0,0)和q₂=(0,π/a,0)平移时,第三部分费米面(沿着X-R连线)与第一部分费米面(M-A连线)嵌套明显,计算得出磁化系数χ₀(q)在X点出现峰值,与峰值出现在M点的FeAs基超导体不同.上述磁化率峰值可以诱导产生自旋密度波,使得BaTi₂Bi₂O材料的磁性基态是bi-collinear antiferromagnetism(AF3)与blocked checkerboard antiferromagnetism(AF4)的二度简并态.随着空穴掺杂,χ₀(q)的峰值降低,而电子掺杂则导致峰值变大.当自旋涨落被完全压制时,超导出现,这可以解释为什么超导只出现在空穴掺杂型化合物而非电子掺杂型.

Electronic Structure and Magnetism of BaTi2 Bi2 O

Electronic structure and magnetic structures of BaTi₂Bi₂O are studied with first-principles calculations.In nonmagnetic state,density of states at Fermi level are mostly derived from d_z²,d_x²-y² and d_xy orbitals.Fermi surface (FS) consists of three sheets.The third FS sheet (along X-R line) nests with the first FS sheet (along M-A line) by q-vector q₁=(π/a,0,0) or q₂=(0,π/a,0) shift.Calculated bare susceptibility χ₀(q) peaked at X-point,rather than at M-point in Fe As-based superconductors.Such peaked susceptibility induces spin density wave (SDW).Magnetic ground state is nearly two degenerate antiferromagnetism of bi-collinear antiferromagnetism (AF3) and blocked checkerboard antiferromagnetism (AF4).Peak of susceptibility χ₀(q) is obviously suppressed and becomes slightly in-commensurate with hole doping,but increased with electron doping.As spin fluctuation is suppressed superconductivity appears.It explains that superconductivity appears only in hole-doped compounds,and not in electron-doped ones.