Nitrogen vacancy and ferromagnetism in Cr-doped GaN: First-principles calculations

Li, Yanlu; Fan, Weiliu; Sun, Hongqi; Cheng, Xiufeng; Li, Pan; Zhao, Xian; Jiang, Minhua

doi:10.1016/j.jssc.2010.08.038

Cited by 31 publications

(24 citation statements)

References 43 publications

(48 reference statements)

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“…Hybridization region (−8.5 eV to −2.4 eV) is dominated by Cr 3d and N 2p interactions and is found well below Fermi level. GGA+U improve repulsion of impurity states and in conduction band role of Cr 3d states is viable with least contribution of Ga d-, N s-and Cr s-states [27]. Our results matches with the other works however difference may be due to use of Wien2K code using DFT+U and use of various techniques (experimental and theoretical) which researchers have reported [24,29].…”

Section: Methodssupporting

confidence: 87%

“…We took interest in studying Cr doping into GaN as we expect that several interesting properties may emerge which may lead to novel optoelectronic applications. Over the decades, researchers have reported several experimental [14][15][16][17][18][19][20][21][22][23] and theoretical studies [24][25][26][27][28][29][30][31][32] on Cr:GaN system but to date no one has yet attempted to present study particularly focusing on optical properties using Wien2K. This reason motivated us to conduct a theoretical study on investigating optical properties of Cr:GaN.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study)

Khan

Liu

Kanwal

et al. 2020

Mater. Res. Express

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We study electronic and optical properties of zincblende GaN doped with various Cr concentrations (3.12%, 6.25%, 9.37%). We conduct the calculations by employing DFT+U in Wien2K code while supercell size (1×2×2) is kept fixed for all cases. Electronic properties are changed with effect of dopant where 3d levels of dopant and 2p level of N produce p-d hybridization and this hybridization is highly affected by increasing impurity contents. Absorption spectra are blue shifted upon increase in dopant contents and absorption peaks are more pronounced in UV region. Refractive index and dielectric constant shows decrease as Cr concentration increases. Results reported in study indicate that Cr:GaN material may be considered a potential candidate for fabrication of optoelectronic, photonic and spintronic devices.

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Section: Methodssupporting

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study)

Khan

Liu

Kanwal

et al. 2020

Mater. Res. Express

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“…However, there are many evidences showing that anion vacancy defects can also produce local magnetic moments in GaN and AlN. A recent calculation by Liu et al and Li et al indicated the introduction of nitride (N) vacancy is beneficial to stabilize the ferromagnetic configuration and enhance the ferromagnetism in Cr-doped GaN and AlN [35,36]. Ferromagnetism due to create N vacancy was also reported in Cr and Cu-doped AlN films [12,37].…”

Section: Magnetic Property Analysismentioning

confidence: 99%

Structure and magnetic characteristics of Si-doped AlN films

Pan

Jian

Sun

et al. 2012

Journal of Alloys and Compounds

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“…As well known, the defects and the impurities are believed to play important roles in DMSs of wide semiconductor gaps. A recent theoretical study [12,13] has been confirmed that the nitrogen vacancy should be the dominant defect in GaN in the whole range of Fermi-level positions in the band gap. We aimed to investigate the electronic structures and magnetism under different doping concentrations with (or without) the defect of nitrogen.…”

Section: Introductionmentioning

confidence: 90%

Effect on N Defect in Cu-doped III-nitride Semiconductors

Kang¹,

Lee²,

Lim³

et al. 2011

Journal of Magnetics

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We studied the effect on the electronic and magnetic properties of the N defect in clean and Cu-doped wurtzite III-nitrides by using the first-principles calculations. When it is doped two Cu atoms in the nearest neighboring sites, the system of AlN, GaN, or InN with the N vacancy is energetically more favorable than that without the N vacancy site. When the Cu concentration increases, the total magnetic moment of a supercell becomes small. The ferromagnetism of Cu atom is very low due to the weak 3d-3d coupling. It is noticeable that the spinexchange interaction between the Cu-3d and N defect states is important.

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Nitrogen vacancy and ferromagnetism in Cr-doped GaN: First-principles calculations

Cited by 31 publications

References 43 publications

Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study)

Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study)

Structure and magnetic characteristics of Si-doped AlN films

Effect on N Defect in Cu-doped III-nitride Semiconductors

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