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Effects of hydrogen on Mn-doped GaN: A first principles calculation

Authors
Journal
Physica B Condensed Matter
0921-4526
Publisher
Elsevier
Publication Date
Volume
425
Identifiers
DOI: 10.1016/j.physb.2013.05.006
Keywords
  • Electronic Structures
  • Magnetic Properties
  • Dft Calculation
  • Dilute Magnetic Semiconductors

Abstract

Abstract First-principles calculations based on spin density functional theory are performed to study the effects of H on the structural, electronic and magnetic properties of the Mn-doped GaN dilute magnetic semiconductors. Our results show that the interstitial H atom prefers to bond with N atom rather than Mn atom, which means that H favors to form the N–H complex rather than Mn–H complex in the Mn-doped GaN. After introducing one H atom in the system, the total magnetic moment of the Mn-doped GaN increases by 25%, from 4.0μB to 5.0μB. The physics mechanism of the increase of magnetic moment after hydrogenation in Mn-doped GaN is discussed.

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