期刊
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
卷 69, 期 -, 页码 229-237出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052519213010336
关键词
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资金
- European Regional Development Fund
- Polish Innovation Economy Operational Program
- Slovenian Research Agency
- National Scientific and Engineering Research Council of Canada
The real crystal structure of the (NbSe4)(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 NbSe4 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 Huckel 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)].
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