First-principles study of Se-intercalated graphite

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Se-intercalated graphite compounds (Se-GICs) are considered as promising candidates for room-temperature thermoelectric cooling devices. Here the authors analyze the crystallographic structure and electronic properties of these materials within the framework of density-functional theory. First, the Adaptive-Coordinate Real-space Electronic Structure (ACRES) code is used to determine the stable structure of a representative stage-2 Se-GIC by relaxing atomic positions. The stable configuration is found to be a pendant-type structure, in which each selenium is bonded covalently to two atoms within the same carbon layer, causing a local distortion of the in-plane conjugation of the graphite. Then, they use the full potential linearized ... continued below

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19 p.

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BARTKOWIAK,M.; MODINE,NORMAND A.; SOFO,J.O. & MAHAN,G.D. May 11, 2000.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 12 times . More information about this article can be viewed below.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

Se-intercalated graphite compounds (Se-GICs) are considered as promising candidates for room-temperature thermoelectric cooling devices. Here the authors analyze the crystallographic structure and electronic properties of these materials within the framework of density-functional theory. First, the Adaptive-Coordinate Real-space Electronic Structure (ACRES) code is used to determine the stable structure of a representative stage-2 Se-GIC by relaxing atomic positions. The stable configuration is found to be a pendant-type structure, in which each selenium is bonded covalently to two atoms within the same carbon layer, causing a local distortion of the in-plane conjugation of the graphite. Then, they use the full potential linearized augmented plane wave (FP-LAPW) method to calculate the electronic band structure of the material and discuss its properties. Near the Fermi energy E{sub F}, there are wide bands originating from the host graphitic electronic structure and a few very narrow bands mainly of Se 4p character. The latter bands contribute to high peaks in the density of states close to E{sub F}. They show that this feature, although typical of many good thermoelectrics, does not necessarily imply high thermopower in the case of Se-GICs.

Physical Description

19 p.

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OSTI as DE00755605

Medium: P; Size: 19 pages

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  • Journal Name: Physical Review B; Other Information: Submitted to Physical Review B

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  • Report No.: SAND2000-1198J
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 755605
  • Archival Resource Key: ark:/67531/metadc707736

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  • May 11, 2000

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  • Sept. 12, 2015, 6:31 a.m.

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  • April 7, 2017, 4:28 p.m.

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BARTKOWIAK,M.; MODINE,NORMAND A.; SOFO,J.O. & MAHAN,G.D. First-principles study of Se-intercalated graphite, article, May 11, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc707736/: accessed September 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.