Electronic band structure and fermi surfaces of low-dimensional La2Mo2O7La2Mo2O7

We perform extensive ab initio   self consistent electronic structure calculations of low-dimensional La2Mo2O7La2Mo2O7 using all-electron full-potential linearized augmented plane wave method within density functional theory. The first principle calculated electronic band structure shows no dispersion along the b  -direction indicating its low dimensional nature and it reveals a bilayer splitting of bands in La2Mo2O7La2Mo2O7 similar to other bilayer systems. The anomalies observed in the transport properties of La2Mo2O7La2Mo2O7 can be explained by the evolution of charge density wave with a good partial nesting between calculated Fermi surfaces.

► Electronic structure calculations of low dimensional La2Mo2O7La2Mo2O7 by FP-LAPW method.
► Low dimensional nature in La2Mo2O7La2Mo2O7 reveals a bilayer splitting of bands.
► Transport properties of La2Mo2O7La2Mo2O7 explained by the evolution of charge density wave.
► Good partial nesting between calculated Fermi surfaces.