Resonant States in the Electronic Structure of the High Performance Thermoelectrics AgPb$_{m}SbTe$_{2+m}$ ; The Role of Ag-Sb Microstructures

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dc.creatorBilc, Daniel
dc.creatorMahanti, S. D.
dc.creatorHsu, Kuei-Fang
dc.creatorQuarez, Eric
dc.creatorPcionek, Robert
dc.creatorKanatzidis, M. G.
dc.date2004-08-06
dc.date2004-08-11
dc.date.accessioned2026-07-07T09:37:07Z
dc.date.available2026-07-07T09:37:07Z
dc.descriptionAb initio electronic structure calculations based on gradient corrected density functional theory were performed on a class of novel quaternary compounds AgPb$_{m}SbTe$_{2+m}$, which were found to be excellent high temperature thermoelctrics with large figure of merit ZT ~2.2 at 800K. We find that resonant states appear near the top of the valence and bottom of the conduction bands of bulk PbTe when Ag and Sb replace Pb. These states can be understood in terms of modified Te-Ag(Sb) bonds. Electronic structure near the gap depends sensitively on the microstructural arrangements of Ag-Sb atoms, suggesting that large ZT values may originate from the nature of these ordering arrangements.
dc.descriptionAccepted in Physical Review Letters
dc.identifierhttps://arxiv.org/abs/cond-mat/0408142
dc.identifierhttp://arxiv.org/abs/cond-mat/0408142
dc.identifierPhys. Rev. Lett. 93 (14): 146403 (2004)
dc.identifierdoi:10.1103/PhysRevLett.93.146403
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/160347
dc.subjectMaterials Science
dc.titleResonant States in the Electronic Structure of the High Performance Thermoelectrics AgPb$_{m}SbTe$_{2+m}$ ; The Role of Ag-Sb Microstructures
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