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Title: Electronic structures and optical spectra of BaO from first principles

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‚ÄČeV, 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.
Authors:
; ;  [1]
  1. Department of Microelectronic Science and Engineering, Science Faculty, Ningbo University, Fenghua Road 818, 315211 Ningbo (China)
Publication Date:
OSTI Identifier:
22494778
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABSORPTION SPECTRA; BARIUM OXIDES; BETHE-SALPETER EQUATION; ELECTRON-HOLE COUPLING; ELECTRONIC STRUCTURE; EV RANGE; EXPERIMENTAL DATA; GREEN FUNCTION