Half-metallic ferromagnetism in Cu-doped ZnO: Density functional calculations

Ye, Lin Hui; Freeman, Arthur J; Delley, B.

doi:10.1103/physrevb.73.033203

Cited by 329 publications

(199 citation statements)

References 21 publications

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“…According to the Cu concentration increases, the magnetic moment becomes very small. In comparison with recent other theoretical works, it has been reported that the Cu-doped ZnO has the FM groundstates at the concentration 2.77% and 5.55% [20]. It shows that the Cu magnetic moment is 1.0 µ B per Cu atom , respectively, within muffin-tin sphere.…”

Section: Resultsmentioning

confidence: 55%

Effects of Nitrogen Defect on Magnetism of Cu-doped InN: First-principles Calculations

Kang¹,

Chae²,

Lee³

2013

Journal of Magnetics

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We investigate the electronic and magnetic properties in Cu-doped InN with the N vacancy (V N ) from first principles calculations. There is the long-range ferromagnetic order between two Cu atoms, attributed to the hole-mediated double exchange through the strong p-d interaction between the Cu atom and neighboring N atom. The system of V N defect in Cu-doped InN has the lowest formation energy. Due to the hybridization between the Cu-3d and V N states, the spin-polarization on the Cu atoms in the InN lattice is reduced by V N defect. So, it shows a weak ferromagnetic behavior.

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Section: Resultsmentioning

confidence: 55%

Effects of Nitrogen Defect on Magnetism of Cu-doped InN: First-principles Calculations

Kang¹,

Chae²,

Lee³

2013

Journal of Magnetics

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“…[15][16][17] Among these reports, Cu-doped ZnO studies have aroused a lot of interest because the substitution of Cu at the sites of Zn atoms with appropriate doping content supports a ferromagnetic ground state which was proposed by several first principles calculations. [18][19][20] These theoretical predictions were later supported by experimental observations of room temperature ferromagnetism in Cu-doped ZnO thin films. [21][22][23] However, there are few reports on one-dimensional Cu-doped ZnO nanostructures, especially well-aligned nanorod arrays.…”

Section: Introductionmentioning

confidence: 64%

Effects of Cu diffusion-doping on structural, optical, and magnetic properties of ZnO nanorod arrays grown by vapor phase transport method

Yılmaz¹,

McGlynn²,

Bacaksız³

et al. 2012

Journal of Applied Physics

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Realization of a 33 GHz phononic crystal fabricated in a freestanding membrane AIP Advances 1, 042001 (2011) Preparation of uncapped CdSe1xSx semiconducting nanocrystals by mechanical alloying J. Appl. Phys. 110, 124306 (2011) Formation mechanisms of spatially-directed zincblende gallium nitride nanocrystals J. Appl. Phys. 110, 124307 (2011) Surface modification of monocrystalline zinc oxide induced by high-density electronic excitation J. Appl. Phys. 110, 124310 (2011) Investigation of poly(o-anisidine)-SnO2 nanocomposites for fabrication of low temperature operative liquefied petroleum gas sensor J. Appl. Phys. 110, 124501 (2011) Additional information on J. Appl. Phys. Well-aligned ZnO nanorods were prepared by the vapor phase transport method on Si covered with a ZnO buffer layer. After the nanostructure growth, Cu was doped into the ZnO nanorods by diffusion at three different temperatures and for different times. Undoped and Cu diffusion-doped ZnO samples are highly textured, with the c axis of the wurtzite structure along the growth direction. The incorporation of Cu caused some slight changes in the nanorod alignment, although the wurtzite crystal structure was maintained. X-ray photoelectron spectroscopy measurements revealed that Cu ions were in a divalent state and substituted for the Zn 2þ ions of the ZnO matrix. Photoluminescence results at 10 K indicate that the incorporation of copper leads to a relative increase of Cu-related structured green band deep level intensity. Magnetic measurements revealed that both undoped and Cu diffusion-doped ZnO samples exhibited room temperature ferromagnetism. It was also found that bound magnetic polarons play an important role in the appearance of room temperature ferromagnetism in Cu diffusion-doped ZnO nanorods.

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“…In this study, the possibility of Cu as a NM dopant to fabricate GaN-based DMS is evaluated by firstprinciples calculations based on spin density functional theory with the main focus on the spin-polarization of Cu and neighboring N atoms with increasing Cu concentration. In contrast to Cu-doped ZnO [21], the spin-polarization of the Cu dopant in GaN decreases with increasing Cu concentration. The Cu dopant in GaN may form clusters or secondary Ga-Cu or Cu-N phases.…”

Section: Introductionmentioning

confidence: 70%

“…They showed that the spin-polarization of Cu and the neighboring N atoms can be explained in terms of p-d hybridization. In the case of Cu-doped ZnO, Ye et al examined ferromagnetism by numerical calculations based on density functional theory [21]. They also predicted that the electronic states near the Fermi level form strong hybridization between the Cu dopant and neighboring O atoms.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure and Magnetic Moments of Copper-atom in/on GaN Semiconductor

Kang¹,

Lee²

2010

Journal of Magnetics

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The electronic and magnetic properties of Cu-doped GaN with a Cu concentration of 6.25% and 12.5% are examined theoretically using the full-potential linear muffin-tin orbital method. The magnetic moment of Cu atoms decreases with increasing Cu concentration. The spin-polarization of Cu atoms is reduced due to the Cu d-d interaction depending on the distance between the nearest neighbouring Cu atoms. Cu atoms exhibits a clustering tendency in GaN. For Cu-adsorbed GaN thin films with a surface coverage of 0.25, the ferromagnetic state is found to be the energetically favourable state with an induced magnetic moment of 0.54 µ B per supercell.

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Half-metallic ferromagnetism in Cu-doped ZnO: Density functional calculations

Cited by 329 publications

References 21 publications

Effects of Nitrogen Defect on Magnetism of Cu-doped InN: First-principles Calculations

Effects of Nitrogen Defect on Magnetism of Cu-doped InN: First-principles Calculations

Effects of Cu diffusion-doping on structural, optical, and magnetic properties of ZnO nanorod arrays grown by vapor phase transport method

Electronic Structure and Magnetic Moments of Copper-atom in/on GaN Semiconductor

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