Self-consistent relativistic band structure of theCH3NH3PbI3perovskite

Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite

E. Menéndez-Proupin,1,2 P. Palacios,3 P. Wahnón,1 and J. C. Conesa4 1Instituto de Energı́a Solar and Dept. TEAT, E.T.S.I. Telecomunicación, Universidad Politécnica de Madrid, Spain 2Departamento de Fı́sica, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile 3Instituto de Energı́a Solar and FyQATA, E.I. Aeronáutica y del Espacio, Universidad Politécnica de Madrid 4Instituto de...

Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers

Solar cells based on a light absorbing layer of the organometal halide perovskite CH3NH3PbI3 have recently surpassed 15% conversion efficiency, though how these materials work remains largely unknown. We analyze the electronic structure and optical properties within the quasiparticle self-consistent GW approximation. While this compound bears some similarity to conventional sp semiconductors, i...

Relativistic Self-Consistent-Field Calculations of the Hyperfine Structure in the 4d-Shell Ions

Relativistic self-consistent-field calculations of the radial hyperfine integrals have been performed in the 4d-shell element ions. The comparison with available experimental results gives an estimate of configuration interaction effects in the hyperfine interaction in these ions. The results can also be used to derive nuclear moments from laserspectroscopic measurements of radioactive isotopes...

Electronic structure of Pu and Am metals by self-consistent relativistic GW method

We present the results of calculations for Pu and Am performed using an implementation of a self-consistent fully relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubara’s time. We compare our GW results with the calculations using local density and quasiparticle approximations and also with scalar-relativistic calculations...

Simulation of Relativistic Jets and Associated Self-consistent Radiation