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Author Kamimura, Sunao ♦ Obukuro, Yuki ♦ Matsushima, Shigenori ♦ Nakamura, Hiroyuki ♦ Arai, Masao ♦ Xu, Chao-Nan
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ABSORPTION ♦ ABSORPTION SPECTRA ♦ CRYSTALS ♦ DENSITY ♦ DIELECTRIC MATERIALS ♦ ELECTRONIC STRUCTURE ♦ ENERGY DEPENDENCE ♦ OPTICAL PROPERTIES ♦ RELATIVISTIC RANGE ♦ WAVE PROPAGATION
Abstract The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainly consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.
ISSN 00224596
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-12-15
Publisher Place United States
Journal Journal of Solid State Chemistry
Volume Number 232


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