Eur. Phys. J. B (2015) 88: 229
https://doi.org/10.1140/epjb/e2015-60107-5

Regular Article

The GW electronic structure of cubic RbMF₃ perovskites (M = Be, Mg, Ca, Sr, Ba)

Semiconductor Electronics Department, Lviv Polytechnic National University, Lviv 79013, Ukraine

^a e-mail: svsnpe@gmail.com

Received: 10 February 2015
Received in final form: 19 May 2015
Published online: 14 September 2015

Abstract

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.