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Ab-initio calculation of band structure and linear optical properties of SbSI in para- and ferroelectric phases

100%

Akkus H., Mamedov A.

Open Physics

2007

vol. 5

issue 1

25-34

An ab-initio pseudopotential calculation has been performed by using density functional methods within the local density approximation (LDA) to investigate the band structure and optical properties of the ferroelectric-semiconductor SbSI in the para- and ferroelectric phases. It has been shown that SbSI has an indirect gap in both phases (1.45 eV and 1.49 eV in the para- and ferroelectric phases respectively) and that the smallest direct gap is at the S point of the Brillouin zone (1.56 eV and 1.58 eV in the para- and ferroelectric phases respectively). Furthermore, it is shown that first-order phase transition, from the paraelectric phase to the ferroelectric phase (the transiton temperature is about 22 °C), does not change the nature of the band gap. Moreover, the linear frequency dependent dielectric function, including self-energy effects, has been calculated along the c-polar axis in the para- and ferroelectric phases.

Band structure and optical properties of antimony-sulfobromide: density functional calculation

81%

Akkus H., Mamedov A., Kazempour A., Akbarzadeh H.

Open Physics

2008

vol. 6

issue 1

64-75

The electronic structure, linear, and non-linear optical properties of ferroelectric-semiconductor SbSBr are investigated in the non-polar (paraelectric) and polar (ferroelectric) phase, using the density functional methods in the generalized gradient approximation. The electronic band structure obtained shows that SbSBr has an indirect forbidden gap of 2.16 and 2.21 eV in the paraelectric and ferroelectric phase, respectively. The linear photon-energy dependent dielectric functions and some optical functions, such as absorption and extinction coefficients, refractive index, energy-loss function, reflectivity, and optical conductivity in both phases and photon-energy dependent second-order susceptibilities in the ferroelectric phase are calculated. Moreover, some important optical parameters, such as the effective number of valence electrons and the effective optical dielectric constant, are calculated in both phases.

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2 Open Physics

1 2008

1 2007

2 Akkus H.

2 Mamedov A.

1 Akbarzadeh H.

1 Kazempour A.

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Ab-initio calculation of band structure and linear optical properties of SbSI in para- and ferroelectric phases

Band structure and optical properties of antimony-sulfobromide: density functional calculation