Electron energy band spectrum of CsPbBr3 and CsPbI3 crystals modified by spin-orbit interaction

Abstract

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Electronic properties of orthorhombic InI and TlI crystals taking into account the quasiparticle corrections and spin-orbit interaction

“…More precise values of the band gap were found using the Green's function approach in the GW approximation [9] based on the norm-concerving pseudopotentials [13] and the screend exchangecorrelation hybrid functional HSE06 [14]. Recently we have completed a testing of this approach for the calculation of electronic energy band spectra in dielectrics [15] and semiconductors [16]. In both cases, a good comparison of theoretical and experimental values of the band gap of the crystals was found.…”