The GW electronic structure of cubic RbMF3 perovskites (M = Be, Mg, Ca, Sr, Ba)
Semiconductor Electronics Department, Lviv Polytechnic National
Received: 10 February 2015
Received in final form: 19 May 2015
Published online: 14 September 2015
The electronic energy band spectra of cubic RbMF3 perovskites (M = Be, Mg, Ca, Sr, Ba) have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The Kohn-Sham single-particle states have been found in the LDA framework. Our parameters of the electron energy bands obtained in the LDA are in good agreement with the published results of other authors. The calculated GW band gaps and dielectric constants are well compared with the available experimental data. The quasiparticle energies and density of states of electrons as well as the dielectric constants were obtained in the approximation GW for the first time.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2015