Journal Article

FZJ-2015-04370

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Quasiparticle spectrum and plasmonic excitations in the topological insulator Sb $_{2}$ Te $_{3}$

Nechaev, I. A. (Corresponding Author) ; Aguilera, I.FZJ* ; De Renzi, V. ; di Bona, A. ; Lodi Rizzini, A. ; Mio, A. M. ; Nicotra, G. ; Politano, A. ; Scalese, S. ; Aliev, Z. S. ; Babanly, M. B. ; Friedrich, C.FZJ* ; Blügel, S.FZJ* ; Chulkov, E. V.

2015
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/8879  doi:10.1103/PhysRevB.91.245123

Abstract: We report first-principles GW results on the dispersion of the bulk band-gap edges in the three-dimensional topological insulator Sb2Te3. We find that, independently of the reference density-functional-theory band structure and the crystal-lattice parameters used, the one-shot GW corrections enlarge the fundamental band gap, bringing its value in close agreement with experiment. We conclude that the GW corrections cause the displacement of the valence-band maximum (VBM) to the Γ point, ensuring that the surface-state Dirac point lies above the VBM. We extend our study to the analysis of the electron-energy-loss spectrum (EELS) of bulk Sb2Te3. In particular, we perform energy-filtered transmission electron microscopy and reflection EELS measurements. We show that the random-phase approximation with the GW quasiparticle energies and taking into account virtual excitations from the semicore states leads to good agreement with our experimental data.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2015

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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