Molecular Dynamics of Magnesium Diffusion in Wurtzite-type GaN Crystal

Kenji Harafuji, Taku Tsuchiya, Katsuyuki Kawamura

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The behaviors of Ga and N vacancies (Schottky defects, Frenkel defects), lattice-site and interstitial Mg atoms, and interstitial H atoms are studied in the wurtzite-type GaN crystal by molecular dynamic simulation. Parameters for a two-body interatomic potential are determined by the Hartree-Fock ab initio method. When there are Schottky defects, Ga and N vacancies are often paired, and the paired vacancies repeatedly form and disappear during the simulation. When there are Frenkel defects, interstitial Ga or N atoms become lattice-site ones by the substitutional-interstitial mechanism. The lattice-site Mg atom shows a very stable state, stays there for a long period and undergoes thermal vibration. The interstitial Mg atom is in a semistable state at the cage center of a hexagonal crystal structure. The Mg atom undergoes thermal vibration there, then hops from one cage center to an adjacent one. The diffusivity of interstitial Mg atoms on the (0001) plane is predominant compared with the diffusivity along the [0001] direction.

Original languageEnglish
Pages (from-to)522-531
Number of pages10
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume43
Issue number2
Publication statusPublished - Feb 2004
Externally publishedYes

Fingerprint

wurtzite
Magnesium
Molecular dynamics
magnesium
interstitials
molecular dynamics
Atoms
Crystals
crystals
atoms
Frenkel defects
Vacancies
Defects
diffusivity
vibration
Crystal defects
defects
guy wires
simulation
Crystal structure

Keywords

  • Diffusion
  • Frenkel defects
  • GaN
  • Mg dopant
  • Molecular dynamics
  • Schottky defects
  • Simulation
  • Two-body Interatomic potential

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Molecular Dynamics of Magnesium Diffusion in Wurtzite-type GaN Crystal. / Harafuji, Kenji; Tsuchiya, Taku; Kawamura, Katsuyuki.

In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 43, No. 2, 02.2004, p. 522-531.

Research output: Contribution to journalArticle

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AB - The behaviors of Ga and N vacancies (Schottky defects, Frenkel defects), lattice-site and interstitial Mg atoms, and interstitial H atoms are studied in the wurtzite-type GaN crystal by molecular dynamic simulation. Parameters for a two-body interatomic potential are determined by the Hartree-Fock ab initio method. When there are Schottky defects, Ga and N vacancies are often paired, and the paired vacancies repeatedly form and disappear during the simulation. When there are Frenkel defects, interstitial Ga or N atoms become lattice-site ones by the substitutional-interstitial mechanism. The lattice-site Mg atom shows a very stable state, stays there for a long period and undergoes thermal vibration. The interstitial Mg atom is in a semistable state at the cage center of a hexagonal crystal structure. The Mg atom undergoes thermal vibration there, then hops from one cage center to an adjacent one. The diffusivity of interstitial Mg atoms on the (0001) plane is predominant compared with the diffusivity along the [0001] direction.

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