Electron Density Distribution of Wurtzite-Type Gallium Nitride by Maximum Entropy Method

Tomohiro Ikeda; Masaki Takata; Makoto Sakata; Janusz Waliszewski; Ludwik Dobrzynski; S. Porowski; J. Jun

doi:10.1143/JPSJ.67.4104

Electron Density Distribution of Wurtzite-Type Gallium Nitride by Maximum Entropy Method

Tomohiro Ikeda, Masaki Takata, Makoto Sakata, Janusz Waliszewski, Ludwik Dobrzynski, S. Porowski, J. Jun

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

18 Citations (Scopus)

Abstract

The electron density distribution of wurtzite-type gallium nitride (w-GaN) was obtained by the Maximum Entropy Method (MEM) using the Synchrotron Radiation powder data. Contribution of the very minor zinc blende-type phase (z-GaN) to the observed powder data was eliminated by the modified Rietveld method. In the obtained MEM electron density distribution map, there are two kinds of Ga-N covalent bonds. The electron density at the saddle point of Ga-N bond parallel to [001] axis is 0.5 [e/Å³]. On the other hand, that of the other three equivalent Ga-N bonds are 0.8 [e/Å³]. Furthermore, it is found that the electron distribution of N atom shows asymmetric distortion. These features suggest asymmetric thermal vibrations of N atom which are restricted by Ga-N bonds.

Original language	English
Pages (from-to)	4104-4109
Number of pages	6
Journal	journal of the physical society of japan
Volume	67
Issue number	12
DOIs	https://doi.org/10.1143/JPSJ.67.4104
Publication status	Published - 1998 Dec
Externally published	Yes

Keywords

Electron density
GaN
Synchrotron radiation

ASJC Scopus subject areas

Physics and Astronomy(all)

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10.1143/JPSJ.67.4104

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title = "Electron Density Distribution of Wurtzite-Type Gallium Nitride by Maximum Entropy Method",

abstract = "The electron density distribution of wurtzite-type gallium nitride (w-GaN) was obtained by the Maximum Entropy Method (MEM) using the Synchrotron Radiation powder data. Contribution of the very minor zinc blende-type phase (z-GaN) to the observed powder data was eliminated by the modified Rietveld method. In the obtained MEM electron density distribution map, there are two kinds of Ga-N covalent bonds. The electron density at the saddle point of Ga-N bond parallel to [001] axis is 0.5 [e/{\AA}3]. On the other hand, that of the other three equivalent Ga-N bonds are 0.8 [e/{\AA}3]. Furthermore, it is found that the electron distribution of N atom shows asymmetric distortion. These features suggest asymmetric thermal vibrations of N atom which are restricted by Ga-N bonds.",

keywords = "Electron density, GaN, Synchrotron radiation",

author = "Tomohiro Ikeda and Masaki Takata and Makoto Sakata and Janusz Waliszewski and Ludwik Dobrzynski and S. Porowski and J. Jun",

year = "1998",

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T1 - Electron Density Distribution of Wurtzite-Type Gallium Nitride by Maximum Entropy Method

AU - Ikeda, Tomohiro

AU - Takata, Masaki

AU - Sakata, Makoto

AU - Waliszewski, Janusz

AU - Dobrzynski, Ludwik

AU - Porowski, S.

AU - Jun, J.

PY - 1998/12

Y1 - 1998/12

N2 - The electron density distribution of wurtzite-type gallium nitride (w-GaN) was obtained by the Maximum Entropy Method (MEM) using the Synchrotron Radiation powder data. Contribution of the very minor zinc blende-type phase (z-GaN) to the observed powder data was eliminated by the modified Rietveld method. In the obtained MEM electron density distribution map, there are two kinds of Ga-N covalent bonds. The electron density at the saddle point of Ga-N bond parallel to [001] axis is 0.5 [e/Å3]. On the other hand, that of the other three equivalent Ga-N bonds are 0.8 [e/Å3]. Furthermore, it is found that the electron distribution of N atom shows asymmetric distortion. These features suggest asymmetric thermal vibrations of N atom which are restricted by Ga-N bonds.

AB - The electron density distribution of wurtzite-type gallium nitride (w-GaN) was obtained by the Maximum Entropy Method (MEM) using the Synchrotron Radiation powder data. Contribution of the very minor zinc blende-type phase (z-GaN) to the observed powder data was eliminated by the modified Rietveld method. In the obtained MEM electron density distribution map, there are two kinds of Ga-N covalent bonds. The electron density at the saddle point of Ga-N bond parallel to [001] axis is 0.5 [e/Å3]. On the other hand, that of the other three equivalent Ga-N bonds are 0.8 [e/Å3]. Furthermore, it is found that the electron distribution of N atom shows asymmetric distortion. These features suggest asymmetric thermal vibrations of N atom which are restricted by Ga-N bonds.

KW - Electron density

KW - GaN

KW - Synchrotron radiation

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ER -

Electron Density Distribution of Wurtzite-Type Gallium Nitride by Maximum Entropy Method

Abstract

Keywords

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