Effect of orientation on the band structure of C58BN hetero-fullerenes in FCC solid phase

Keivan Esfarjani; Kaoru Ohno; Yoshiyuki Kawazoe; Bing Lin Gu

doi:10.1016/0038-1098(95)00617-6

Effect of orientation on the band structure of C₅₈BN hetero-fullerenes in FCC solid phase

Keivan Esfarjani, Kaoru Ohno, Yoshiyuki Kawazoe, Bing Lin Gu

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

Using an all-electron mixed-basis approach and within the local density approximation, the electronic structure of C₅₈BN hetero-fullerenes in the solid fee phase has been calculated as a function of their orientation. We study the three cases where the boron-nitrogen pair is oriented along [1 0 0], [1 1 0] and [1 1 1] directions, and discuss the stability and the band structure of three 3 systems.

Original language	English
Pages (from-to)	539-542
Number of pages	4
Journal	Solid State Communications
Volume	97
Issue number	6
DOIs	https://doi.org/10.1016/0038-1098(95)00617-6
Publication status	Published - 1996 Feb

Keywords

A. fullerenes
A. semiconductors
C. crystal structure and symmetry
D. electronic band structure

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Materials Chemistry

Access to Document

10.1016/0038-1098(95)00617-6

Cite this

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abstract = "Using an all-electron mixed-basis approach and within the local density approximation, the electronic structure of C58BN hetero-fullerenes in the solid fee phase has been calculated as a function of their orientation. We study the three cases where the boron-nitrogen pair is oriented along [1 0 0], [1 1 0] and [1 1 1] directions, and discuss the stability and the band structure of three 3 systems.",

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author = "Keivan Esfarjani and Kaoru Ohno and Yoshiyuki Kawazoe and Gu, {Bing Lin}",

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AU - Esfarjani, Keivan

AU - Ohno, Kaoru

AU - Kawazoe, Yoshiyuki

AU - Gu, Bing Lin

PY - 1996/2

Y1 - 1996/2

N2 - Using an all-electron mixed-basis approach and within the local density approximation, the electronic structure of C58BN hetero-fullerenes in the solid fee phase has been calculated as a function of their orientation. We study the three cases where the boron-nitrogen pair is oriented along [1 0 0], [1 1 0] and [1 1 1] directions, and discuss the stability and the band structure of three 3 systems.

AB - Using an all-electron mixed-basis approach and within the local density approximation, the electronic structure of C58BN hetero-fullerenes in the solid fee phase has been calculated as a function of their orientation. We study the three cases where the boron-nitrogen pair is oriented along [1 0 0], [1 1 0] and [1 1 1] directions, and discuss the stability and the band structure of three 3 systems.

KW - A. fullerenes

KW - A. semiconductors

KW - C. crystal structure and symmetry

KW - D. electronic band structure

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