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Regensburg 2013 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 10: Focused Session: Frontiers of Electronic Structure Theory 1 (jointly with HL and O)

TT 10.5: Vortrag

Montag, 11. März 2013, 11:45–12:00, H36

The stability of Bi-Sb-Te layered structures: a first-principles study — •Kirsten Govaerts1, Marcel H.F. Sluiter2, Bart Partoens3, and Dirk Lamoen11EMAT, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerpen, Belgium — 2Department of Materials Science and Engineering, 3mE, Delft University of Technology, Mekelweg 2, 2628 CD, Delft, The Netherlands — 3CMT group, Department of Physics, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerpen, Belgium

Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Bi-Sb-Te layered systems. Our modified, quintuple based cluster expansion explicitly accounts for the Bi and Sb bilayer formation which is due to a Peierls instability. With this new method, groundstates of Bi-Sb-Te can be found without making the dataset of ab initio calculated structures unreasonably large. Groundstates are found within the binary alloys X-Te, with X corresponding to Bi or Sb, for a Te concentration between 0 and 60 at.%. They form an almost continuous series of (meta)stable structures consisting of consecutive X bilayers next to consecutive X2Te3 units. Another binary groundstate is the BiSb structure, consisting of alternating Bi and Sb layers, again forming pairs. Groundstates of ternary compounds all consist of consecutive units of Bi2Te3, Sb2Te3 and TeSbTeBiTe.

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