PSJD - Yadda

1

First Principle Investigations on Electronic, Magnetic, Thermodynamic, and Transport Properties of TlGdX₂ (X = S, Se, Te)

100%

Gautam R., Kumar A., Singh R.

Acta Physica Polonica A

|

2017

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vol. 132

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issue 4

1371-1378

EN

In the present research paper, we investigated spin polarized electronic, magnetic, thermodynamic, and transport properties of thallium gadolinium dichalcogenides TlGdX₂ (X = S, Se, Te) using density functional theory. Electronic structure reveals that all the three compounds are wide band gap semiconductors which are beneficial for good thermoelectric performance. Calculated magnetic moment of TlGdX₂ is found to be in good agreement with available experimental values and mainly dominant by Gd³⁺ ions. Semiclassical Boltzmann transport theory has been used to calculate the Seebeck coefficient and electrical conductivity for the proposed dichalcogenides. Calculated values of the Seebeck coefficient and electrical conductivity are found to be consistent with available experimental values in literature. Thermodynamic properties of TlGdX₂ have also been estimated for the first time and explained on the basic facts.

2

First-principle calculations for electronic structure and bonding properties in layered Na2Ti3O7

100%

An Y., Li Z., Xiang H., Huang Y., Shen J.

Open Physics

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2011

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vol. 9

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issue 6

1488-1492

EN

First-principles calculations of Na2Ti3O7 have been carried out with density-functional theory (DFT) and ultrasoft pseudopotentials. The electronic structure and bonding properties in layered Na2Ti3O7 have been studied through calculating band structure, density of states, electron density, electron density difference and Mulliken bond populations. The calculated results reveal that Na2Ti3O7 is a semiconductor with an indirect gap and exhibits both ionic and covalent characters. The stability of the (Ti3O7)2− layers is attributed to the covalent bonding of strong interactions between O 2p and Ti 3d orbitals. Furthermore, the O atoms located in the innerlayers interact more strongly with the neighboring Ti atoms than those in the interlayer regions. The ion-exchange property is due to the ionic bonding between the Na+ and (Ti3O7)2− layers, which can stabilize the interlayers of layered Na2Ti3O7 structure.

3

Experimental study of the structure of chalcogenide glassy semiconductors in three-component systems of Ge-As-Se and As-Sb-Se by means of NQR and EPR spectroscopy

100%

Bolebrukh O., Sinyavsky N., Korneva I., Dobosz B., Ostafin M., Nogaj B., Krzyminiewski R.

Open Physics

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2013

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vol. 11

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issue 12

1686-1693

EN

The structure of chalcogenide glassy semiconductors in three-component systems of Ge-As-Se and As-Sb-Se has been studied by means of both NQR (nuclear quadrupole resonance) and EPR (electron paramagnetic resonance) spectroscopy. It is investigated that in the glasses of both systems the value of the electric field gradient at the resonating nuclei grows with increasing concentration of the clusters As2Se3 and Sb2Se3, thereby increasing the NQR resonance frequencies. It appears that for the Ge-As-Se system the structural transition from a two-dimensional to three-dimensional structure occurs at average coordination number $\bar r$ = 2.45. The EPR spectral parameters of glasses depend on the composition, the average coordination number and the temperature, and these are discussed. The effect of ”ageing” for CGS (chalcogenide glassy semiconductors) of As-Sb-Se system due to partial crystallization of the sample is observed from the EPR spectra.

4

Effect of rotation on a semiconducting medium with two-temperatures under L-S theory

75%

Othman M. I. A., Tantawi R. S., Eraki E. E. M.

Archives of Thermodynamics

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2017

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issue 2

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1 An Y.

1 Bolebrukh O.

1 Dobosz B.

1 Eraki E. E. M.

1 Gautam R.

1 Huang Y.

1 Korneva I.

1 Krzyminiewski R.

1 Kumar A.

1 Li Z.

1 Nogaj B.

1 Ostafin M.

1 Othman M. I. A.

1 Shen J.

1 Singh R.

1 Sinyavsky N.

1 Tantawi R. S.

1 Xiang H.

Search results

First Principle Investigations on Electronic, Magnetic, Thermodynamic, and Transport Properties of TlGdX₂ (X = S, Se, Te)

First-principle calculations for electronic structure and bonding properties in layered Na2Ti3O7

Experimental study of the structure of chalcogenide glassy semiconductors in three-component systems of Ge-As-Se and As-Sb-Se by means of NQR and EPR spectroscopy

Effect of rotation on a semiconducting medium with two-temperatures under L-S theory