Electronic structure of commensurate, nearly commensurate, and incommensurate phases of 1T−TaS2 by angle-resolved photoelectron spectroscopy, scanning tunneling spectroscopy, and density functional theory

作     者：I. Lutsyk M. Rogala P. Dabrowski P. Krukowski P. J. Kowalczyk A. Busiakiewicz D. A. Kowalczyk E. Lacinska J. Binder N. Olszowska M. Kopciuszynski K. Szalowski M. Gmitra R. Stepniewski M. Jalochowski J. J. Kolodziej A. Wysmolek Z. Klusek 

作者机构：Department of Solid State Physics Faculty of Physics and Applied Informatics University of Lodz Pomorska 149/153 90-236 Lodz Poland Institute of Experimental Physics Faculty of Physics University of Warsaw Pasteura 5 02-093 Warsaw Poland Faculty of Physics Astronomy and Applied Computer Science Jagiellonian University Lojasiewicza 11 30-348 Krakow Poland Institute of Physics Maria Curie-Sklodowska University Plac Marii Curie-Sklodowskiej 1 20-031 Lublin Poland Department of Theoretical Physics and Astrophysics Institute of Physics Faculty of Science P. J. Šafárik University Park Angelinum 9 040 01 Košice Slovakia 

出 版 物：《Physical Review B》 (Phys. Rev. B)

年 卷 期：2018年第98卷第19期

页      面：195425-195425页

核心收录：

基　　金：Narodowe Centrum Nauki  NCN  (2015/19/B/ST3/03142) 

主　　题：Band gap Charge density waves Density of states Fermi surface First-principles calculations Local density of states Spin-orbit coupling Dichalcogenides Transition metal dichalcogenides Angle-resolved photoemission spectroscopy Density functional theory Density functional theory development Low-energy electron diffraction Scanning tunneling microscopy Scanning tunneling spectroscopy 

摘      要：The electronic structure of 1T−TaS2 showing a metal-insulator transition and a sequence of different charge density wave (CDW) transformations was discussed in the frame of variable temperature angle-resolved photoelectron spectroscopy (ARPES), scanning tunneling spectroscopy (STS), and density functional theory (DFT) calculations. For the commensurate charge density wave phase (CCDW) the Mott gap was estimated to be 0.4 eV and energy gaps ΔCCDW,1,ΔCCDW,2,ΔB3−HHB,ΔB4−B3 were observed. For the nearly commensurate charge density wave phase (NCCDW), the reminiscent of higher and lower Hubbard bands and a very pronounced electronic state associated with the parabolic band at the Γ¯ point in the Brillouin zone were identified. The incommensurate charge density wave phase (ICCDW) showed a high value of local density of states at the Fermi level and a very pronounced edge of the metallic surface state located in the range of 0.15–0.20 eV above the Fermi level. The obtained STS and ARPES results were consistent with our theoretical calculations performed within DFT formalism including spin-orbit coupling.