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Structural Parameters and Electronic Structure of Monolayers of Transition Metal Dichalcogenides from Ab Initio Calculations

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Woźniak T., Scharoch P., Winiarski M.

Acta Physica Polonica A

2016

vol. 129

issue 1a

A-56-A-58

Structural and electronic properties of the 2H-MX₂ (M = Mo, W; X = S, Se, Te) monolayers are investigated in terms of density functional theory methods. A comparison of structural parameters, energy gaps and spin-orbit coupling driven splittings obtained with different pseudopotential methods and various parametrization of exchange-correlation functional is presented.

The Pressure Effects on Electronic Structure of Iron Chalcogenide Superconductors FeSe_{1-x}Te_x

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Ciechan A., Winiarski M., Samsel-Czekała M.

Acta Physica Polonica A

2012

vol. 121

issue 4

820-823

We study the electronic structure of iron-based superconductors FeSe_{1-x}Te_x within the density functional theory. We pay particular attention to the pressure effects on the Fermi surface (FS) topology, which seem to be correlated with a critical superconducting temperature T_C of iron chalcogenides and pnictides. A reduction of the FS nesting between hole and electron cylinders with increasing pressure is observed, which can lead to higher values of T_C. The tellurium substitution into selenium sites yields FS changes similar to the pressure effect.

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2 Acta Physica Polonica A

1 2016

1 2012

2 Winiarski M.

1 Ciechan A.

1 Samsel-Czekała M.

1 Scharoch P.

1 Woźniak T.

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Structural Parameters and Electronic Structure of Monolayers of Transition Metal Dichalcogenides from Ab Initio Calculations

The Pressure Effects on Electronic Structure of Iron Chalcogenide Superconductors FeSe_{1-x}Te_x