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First-Principles Study of Structural, Electronic and Optical Properties in BaTi0.5Ni0.5O3

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Abstract:

The pseudo-potential plane wave (PP-PW) mehod with the generalized gradient approximation (GGA) is applied to study the electronic and optical properties of BaTi0.5Ni0.5O3. The energy band structure, density of states (DOS) are obtained. The optical properties including the dielectric function, reflectivity, absorption spectrum, extinction coefficient, energy-loss spectrum and refractive index are also calculated and analyzed in detail.

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Periodical:

Advanced Materials Research (Volumes 834-836)

Pages:

268-271

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.834-836.268

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Online since:

October 2013

Authors:

Hong Liang Pan, Shi Liang Yang, Teng Li

Keywords:

BaTi0.5Ni0.5O3, Electronic, First-Principles Study, Optical Property

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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