Electronic structure of La2CuO4 in the T and T' crystal structures using dynamical mean field theory

Using Nth order muffin-tin-orbital-based downfolding technique in combination with dynamical mean field theory, we investigate the correlated electronic structure of La2CuO4 in the so-called "T" and "T-'" crystal structure which serve as the parent compounds for the hole-doped and electron-doped high T-c compounds. La2CuO4, which naturally forms in T structure, has been reported to made to form in T-' structure by means of special thin-film synthesis technique of replacing La by isovalent RE (RE=Y,Lu,Sm,Gd...) ions [A. Tsukada , Solid State Commun. 133, 427 (2005)]. The experimental studies on T-'-structured La2CuO4 reveal contrasting properties to that in T structure, which we examine by means of electronic structure calculations. Our dynamical mean field calculations show introduction of correlation effect to the one-electron band structure of T-'- and T-structured La2CuO4, providing metallic solution in one case (T-') and insulating solution to another (T).