Band structure and optical functions of ternary chain TlInSe2

Оруджев, Г. С.; Mamedov, Nazim; Uchiki, Hisao; Yamamoto, Nobuyuki; Iida, S.; Toyota, Hideyuki; Gojaev, E. M.; Hashimzade, F. M.

doi:10.1016/s0022-3697(03)00073-8

Cited by 45 publications

(32 citation statements)

References 7 publications

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“…However, the application of the Gaussian smearing to the DOS results in a good convergence at low k-point sampling densities. Figure 7 presents the form and electronic structure of TlInSe 2 crystal model which are similar to those calculated by a pseudo-potential method [13]. The top of the figure represents D(ε) (Eq.…”

Section: Discussionmentioning

confidence: 74%

XPS and electronic structure of TlInSe₂crystals

Nelkinas¹

2007

Lithuanian J. Phys.

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The paper presents the X-ray photoelectron spectra (XPS) of the valence band (VB) and of the principal core levels (CL) from the (010) and (001) plane axes for the quasi-one-dimensional TlInSe2 single crystal. The XPS were measured with monochromatized Al Kα radiation in the energy range of 0-1400 eV at room and 393 K temperature. The VB is located 0.6-10 eV below the Fermi level. Experimental energies of the VB and CL are compared with the results of quantum mechanical ab initio calculations of the molecular model of the TlInSe2 crystal. The electronic structure of the VB and CL is described theoretically by quantum mechanical Hartree-Fock calculations. The surface and bulk atoms influence the shape of the VB and CL, which is crystallographic plane dependent. The chemical shifts in the TlInSe2 crystal for the Tl, In, and Se states are obtained.

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Section: Discussionmentioning

confidence: 74%

XPS and electronic structure of TlInSe₂crystals

Nelkinas¹

2007

Lithuanian J. Phys.

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“…The first electronic structure calculations of TlInSe 2 based on pseudopotential model reported in the literature [5] revealed an indirect energy gap for TlInSe 2 . Calculations using non-local ionic pseudopotentials, where screening and exchange-correlation effects were treated within Hubbard-Sham model with selected parameters of the charge distribution around each particular ion, showed that TlInSe 2 is a direct gap * E-mail: ismayilova_narmin_84@mail.ru semiconductor (both the valence band maximum and conduction band minimum are located at the T point on the surface of the Brillouin zone) [6]. Our previous theoretical study by DFT method [8] also confirmed this result [6].…”

Section: Introductionmentioning

confidence: 99%

“…Calculations using non-local ionic pseudopotentials, where screening and exchange-correlation effects were treated within Hubbard-Sham model with selected parameters of the charge distribution around each particular ion, showed that TlInSe 2 is a direct gap * E-mail: ismayilova_narmin_84@mail.ru semiconductor (both the valence band maximum and conduction band minimum are located at the T point on the surface of the Brillouin zone) [6]. Our previous theoretical study by DFT method [8] also confirmed this result [6]. Density of states (DOS) calculations carried out in this work show that valence band maximum at the T point and the surrounding parts originate mainly from 6s states of univalent Tl and 3p states of Se atoms.…”

Section: Introductionmentioning

confidence: 99%

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Electronic structure and effective masses of TlInSe₂ under pressure

Оруджев

Ismayilova

Jafarova

2017

Materials Science-Poland

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We have studied the band structure and the band gap closure of TlInSe 2 under pressure in the range of 0 GPa to 21 GPa, by employing the first-principles method based on the density functional theory. We discuss the possible metallic transition in the tetragonal phase of TlInSe 2 crystal. Our calculation results show that the value of the pressure at the crossover from the direct to the indirect gap is found to be 8 GPa. The "semiconductor-metal" transition is determined to occur at 14 GPa. The study of the pressure effect on the effective masses for semiconductor state shows that with increasing pressure, the effective masses of holes and electrons decrease and the anisotropy of effective masses of holes is weakening.

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“…It should be noted that, depending on the nature, dimensions, form, and the distribution character of the filler, the obtained polymer composition can be conductive, antistatic, or dielectric. For this reason, researchers suggest different ideas related to the nature of diverse electroactive properties of composites when polyolefins are filled with various piezo fillers [1][2][3][4][5][6][7][8][9][10][11].…”

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confidence: 99%