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2016 | 129 | 1a | A-56-A-58
Article title

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

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Abstracts
EN
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.
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author
  • Department of Theoretical Physics, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland
author
  • Department of Theoretical Physics, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland
author
  • Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław, Poland
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv129n1a10kz
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