521 research outputs found
Resonant States in the Electronic Structure of the High Performance Thermoelectrics AgPb_{2+m}$ ; The Role of Ag-Sb Microstructures
Ab initio electronic structure calculations based on gradient corrected
density functional theory were performed on a class of novel quaternary
compounds AgPb_{2+m}$, which were found to be excellent high
temperature thermoelctrics with large figure of merit ZT ~2.2 at 800K. We find
that resonant states appear near the top of the valence and bottom of the
conduction bands of bulk PbTe when Ag and Sb replace Pb. These states can be
understood in terms of modified Te-Ag(Sb) bonds. Electronic structure near the
gap depends sensitively on the microstructural arrangements of Ag-Sb atoms,
suggesting that large ZT values may originate from the nature of these ordering
arrangements.Comment: Accepted in Physical Review Letter
Local atomic structure and discommensurations in the charge density wave of CeTe3
The local structure of CeTe3 in the incommensurate charge density wave
(IC-CDW) state has been obtained using atomic pair distribution function (PDF)
analysis of x-ray diffraction data. Local atomic distortions in the Te-nets due
to the CDW are larger than observed crystallographically, resulting in distinct
short and long Te-Te bonds. Observation of different distortion amplitudes in
the local and average structures are explained by the discommensurated nature
of the CDW since the PDF is sensitive to the local displacements within the
commensurate regions whereas the crystallographic result averages over many
discommensurated domains. The result is supported by STM data. This is the
first quantitative local structural study within the commensurate domains in an
IC-CDW system.Comment: 4 pages, 4 figure
Spectroscopic evidence for temperature-dependent convergence of light and heavy hole valence bands of PbQ (Q=Te, Se, S)
We have conducted temperature dependent Angle Resolved Photoemission
Spectroscopy (ARPES) study of the electronic structures of PbTe, PbSe and PbS.
Our ARPES data provide direct evidence for the \emph{light} hole upper valence
bands (UVBs) and hitherto undetected \emph{heavy} hole lower valence bands
(LVBs) in these materials. An unusual temperature dependent relative movement
between these bands leads to a monotonic decrease in the energy separation
between their maxima with increasing temperature, which is referred as band
convergence and has long been believed to be the driving factor behind
extraordinary thermoelectric performances of these compounds at elevated
temperatures.Comment: 6 pages, 4 figures. arXiv admin note: text overlap with
arXiv:1404.180
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