Electronic structures and optical spectra of BaO from first principles

Journal Article · Fri Aug 21 04:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4928859· OSTI ID:22494778

Wu, Chang-Wei; Pan, Bo; Wang, Neng-Ping ^[1]

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1. Department of Microelectronic Science and Engineering, Science Faculty, Ningbo University, Fenghua Road 818, 315211 Ningbo (China)

We present the results of first-principles study for the electronic structure and optical absorption spectrum of the alkaline-earth metal oxide BaO. The quasiparticle band structure is evaluated within the Hedin's GW approximation [Phys. Rev. 139, A796 (1965)]. Thereafter, the electron-hole interaction is taken into consideration and the Bethe-Salpeter equation for the electron-hole two-particle Green function is solved. The calculated quasiparticle band gap of BaO is 4.1 eV, which is in good agreement with the experimental result. The calculated optical absorption spectrum of BaO is also in agreement with the experimental data. In particular, the calculated excitation energy for the lowest exciton peak in the optical absorption spectrum of BaO reproduces very well the corresponding experimental result.

• OSTI ID: 22494778
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 7 Vol. 118; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
ABSORPTION SPECTRA
BARIUM OXIDES
BETHE-SALPETER EQUATION
ELECTRON-HOLE COUPLING
ELECTRONIC STRUCTURE
EV RANGE
EXPERIMENTAL DATA
GREEN FUNCTION