Elementary energy bands in<i>ab initio</i>calculations of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">YAlO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and SbSI crystal band structure

Bercha, D. M.; Rushchanskii, K. Z.; Sznajder, M.; Matkovskii, A.; Потера, П.

doi:10.1103/physrevb.66.195203

Cited by 53 publications

(53 citation statements)

References 32 publications

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“…Our results for the paraelectric phase concide with the data given in Ref. [7,26] and for the ferroelectric phase partially with the data in Ref [5,6].…”

Section: Figsupporting

confidence: 78%

“…Table 1 Atomic positions of each atom in the unit cell of SbSI [4]. The band structure of SbSI has been investigated by using semiempirical [5], empirical [6], and ab-initio [7] pseudopotential methods. The band structure of SbSI given in Ref.…”

Section: Introductionmentioning

confidence: 99%

“…[5,6] was calculated in the para-and ferroelectric phases but that given in Ref. [7] was only calculated in the paraelectric phase. So in the literature there is no abinitio calculation based on the ab-initio pseudopotential method of band structure of SbSI in the ferroelectric phase.…”

Section: Introductionmentioning

confidence: 99%

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

Akkuş

Mamedov

2006

Open Physics

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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 o 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.

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“…Our results for the paraelectric phase concide with the data given in Ref. [7,26] and for the ferroelectric phase partially with the data in Ref [5,6].…”

Section: Figsupporting

confidence: 78%

Section: Introductionmentioning

confidence: 99%

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

Akkuş

Mamedov

2006

Open Physics

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“…by creating a superlattice based upon cubic crystals. We will consider below the (GaAs) 5 /(AlAs) 5 superlattice. Its lattice constants are a = 3.9258Å, c = 28.201Å in an equilibrium state and the symmetry group is D 5 2d .…”

Section: Elementary Energy Bands For Crystals Havingmentioning

confidence: 99%

“…such one for which the elementary energy bands induced from a certain site-symmetry group representation create the valence band of semiconducting crystals [5,6]. This method is the simplest solid state approximation, namely, the empty-lattice approximation, supplied with general data concerning a semiconductor (the existence of the forbidden energy gap, lattice constants, number of valence electrons in the unit cell, space symmetry group).…”

Section: Introductionmentioning

confidence: 99%

Universality of the Empty-Lattice Approximation to Predict the Topology of Energy Spectra of High-Symmetry Crystals and Superlattices Based upon Them

et al. 2006

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h symmetry crystals were discussed to demonstrate universality of the empty-lattice approximation to obtain the topology and symmetry of the elementary energy bands creating the valence band of those crystals and to predict a localization of the maximum of valence electron density distribution in the unit cell. The elaborated concept of the elementary energy bands was applied to the (GaAs)5/(AlAs)5 superlattice and ordered solid solution Pb 0.5 Sn 0.5 S.

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Pigments Based on Perovskite

Ardit

Cruciani

Dondi

et al. 2015

Perovskites and Related Mixed Oxides

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Elementary energy bands inab initiocalculations of theYAlO3and SbSI crystal band structure

Cited by 53 publications

References 32 publications

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

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

Universality of the Empty-Lattice Approximation to Predict the Topology of Energy Spectra of High-Symmetry Crystals and Superlattices Based upon Them

Pigments Based on Perovskite

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