Ab Initio Study of Structural and Optical Properties of SrTi0.5Nb0.5O3

Hong Liang Pan; Teng Li; Shi Liang Yang; Yi Ming Liu

doi:10.4028/www.scientific.net/AMR.846-847.1935

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 846-847Ab Initio Study of Structural and Optical...

Ab Initio Study of Structural and Optical Properties of SrTi_0.5Nb_0.5O₃

Abstract:

The electronic structure, including band structure, density of states ( DOS) and optical properties of SrTi_0.5Nb_0.5O₃ are calculated from the first principles of plane wave ultra soft pseudo potential technology. The calculated results reveal that due to the electron doping, the Fermi level moves into the conduction bands and the system shows metallic behavior. The optical properties are also discussed in detail.

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Advanced Materials Research (Volumes 846-847)

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1935-1938

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.846-847.1935

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Online since:

November 2013

Authors:

Hong Liang Pan*, Teng Li, Shi Liang Yang, Yi Ming Liu

Keywords:

Ab Initio Study, Electronic Structure, Optical Property, SrTi_0.5Nb_0.5O₃

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