Author/Authors :
Uzuhara، نويسنده , , Shinji and Koizumi، نويسنده , , Hiroyasu and Miyaki، نويسنده , , Satoru and Makoshi، نويسنده , , Kenji، نويسنده ,
Abstract :
We have examined the local lattice instability of the (MnO6)9− and (MnO6)8− complexes embedded in the background potential appropriate for La2−2xSr1+2xMn2O7 at x=0.40 by ab initio quantum chemical calculations. We confirmed the E⊗e Jahn–Teller instability in the (MnO6)9− cluster and E⊗(b1+b2) Jahn–Teller instability in the (MnO6)8− cluster, respectively.
