Premium
Structural phase transition and related electronic properties in quasi‐one‐dimensional (NbSe 4 ) 10/3 I
Author(s) -
Zubko Maciej,
Kusz Joachim,
Prodan Albert,
Šturm Sašo,
van Midden Herman J. P.,
Bennett J. Craig,
Dubin Grzegorz,
Zupanič Erik,
Böhm Horst
Publication year - 2013
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
eISSN - 2052-5206
pISSN - 2052-5192
DOI - 10.1107/s2052519213010336
Subject(s) - charge density wave , condensed matter physics , phase transition , diffraction , wave vector , phase (matter) , crystal (programming language) , scattering , perpendicular , streaking , materials science , crystallography , chemistry , physics , optics , geometry , superconductivity , mathematics , organic chemistry , computer science , programming language
The real crystal structure of the (NbSe 4 ) 10/3 I charge density wave (CDW) compound is studied by simulation of the X‐ray diffuse scattering. The average structure of the low‐temperature twinned phase is determined and the phase transition is attributed to the formation of a CDW. The diffuse streaking, present in X‐ray diffraction patterns above and below the transition at T = 282 K, is shown to be a projection of diffuse concentric rings perpendicular to the c * direction. The simulated patterns, based on a mismatch model between infinite NbSe 4 chains, correlated by I atoms, are in good accordance with the experimental patterns. In addition to the experiments, the electronic properties of the high‐ and the low‐temperature phases are calculated with the extended Hückel tight‐binding method. The Fermi surfaces of the average structures above and below the phase transition appear very similar. Their shapes support a nesting instability and a CDW formation. The weak incommensurate CDW satellites, present below the phase transition, are at 100 K properly described by a modulation wavevector q = [0.06 (1), 0, 0.55 (1)].