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The effect of hydrostatic pressure on the electronic structures of ironpnictide superconducting compounds LiFeAs and NaFeAs through density functionaltheory based first principles studies are presented, using the predictedcrystal structures at very high pressure by Zhang et al. [1]. The orbitalselective pressure induced modifications in the partial density of states andelectronic band structures reveal mixed multi-band multi-orbital nature ofthese compounds, with energetically degenerate dxz/dyz orbitals at ambientpressure. Due to larger hydrostatic pressures some of the electron/hole bandscrosses the Fermi level, leading to significant topological modifications inFermi surfaces known as Lifshitz transition. Interrelation between Lifshitztransition and superconductivity-an important subject matter of currentresearch are described. Based on such interconnection the current studypredicts the superconducting-Tc in 111 compounds can not be raised at such highpressures. Wannier functions based electronic structure investigation reveal arelatively larger hybridization between the Fe-3d and As-4p orbitals at higherpressures, as an effect of which the orbital degeneracy of dxz and dyz orbitalsare lifted. Different hybridization contributions in the crystal-fieldsplitting are separated using the Wannier functions based formalism, byincorporating different bands with a particular orbital character in theWannier function construction. Pressure dependence of the intra/inter orbitalhopping amplitudes between Fe-d orbitals has been discussed using low energytight binding model.

Pressure induced Lifshitz transition and anomalous crystal field  splitting in AFeAs (A=Li/Na) Fe-based superconducting compounds: A first  principles study