Ab-initio study of electrical and optical properties of allylamine

Authors

  • Bartłomiej Dec University of Technology in Gdańsk
  • Robert Bogdanowicz University of Technology in Gdańsk
  • Krzysztof Pyrchla University of Technology in Gdańsk

DOI:

https://doi.org/10.4302/plp.v10i3.847

Abstract

The Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule and bulk configuration shows great agreement between them, therefore we calculated refractive index which showed even better agreement with experimental data.

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Published

2018-10-01

How to Cite

[1]
B. Dec, R. Bogdanowicz, and K. Pyrchla, “Ab-initio study of electrical and optical properties of allylamine”, Photonics Lett. Pol., vol. 10, no. 3, pp. 94–96, Oct. 2018.

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