Nonlinear behavior of the band gap of Pb1−xEuxSe (0≤x≤1) from first principles
- Author(s)
- Andreas Grüneis, Kerstin Hummer, Martijn Marsman, Georg Kresse
- Abstract
We present an ab initio investigation of the band gap of the Pb1-xEuxSe (0<=x<=1) alloy using the special quasirandom structure approach proposed by Wei [Phys. Rev. B 42, 9622 (1990)]. Due to the complexity of this particular system, i.e., (i) the narrow-band gap of the parent compound PbSe, (ii) spin-orbit coupling induced by relativistic effects in the Pb atoms, and (iii) the strongly localized f electrons of Eu, an accurate description of its properties represents a serious challenge to density-functional theory. We discuss results obtained from Perdew, Burke, and Ernzerhof density functional and Heyd, Scuseria, and Ernzerhof Hartree-Fock hybrid functional calculations, both with and without an additional Hubbard U treatment of the Eu f electrons. At low Eu concentrations (x<0.13) the HSE functional gives a good description of the band gap of Pb1-xEuxSe . At high Eu concentrations an additional Hubbard U treatment of the Eu f electrons is mandatory.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Center for Computational Materials Science, CMS
- Journal
- Physical Review B
- Volume
- 78
- No. of pages
- 8
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.78.165103
- Publication date
- 2008
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/nonlinear-behavior-of-the-band-gap-of-pb1xeuxse-0x1-from-first-principles(dea2eb42-1d74-42e0-9834-1e8988668f65).html