Ferromagnetism in Cu-doped ZnO from first-principles theory

Huang, Lunmei; Rosa, A. L.; Ahuja, Rajeev

doi:10.1103/physrevb.74.075206

Cited by 170 publications

(90 citation statements)

References 28 publications

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“…The appearance of magnetism in Cu-doped TiO 2 agrees with experimental results [21]. The same dependence of the magnetic moment on concentration of Cu was also found in calculations for ZnO [22]. This concentration dependence shows again, as for the undoped system, that the variety of results obtained experimentally for different samples also appears in ab initio calculations, even though these are performed for bulk materials and at 0K.…”

Section: B) Effect Of Concentration and Distribution Of Impuritiessupporting

confidence: 78%

“…We varied the positions of the impurity atoms to study the preferred configurations and the dependence of the magnetic moment on the impurity distribution. We found that in all cases the lowest Cu energy corresponded to a ferromagnetic alignment, as was found in Ref [22] for ZnO. Our results for the rutile structure show that if the Cu atoms are located at the shortest possible distance to each other the system has its lowest energy and highest magnetic moment.…”

Section: B) Effect Of Concentration and Distribution Of Impuritiessupporting

confidence: 64%

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The role of vacancies, impurities and crystal structure in the magnetic properties of TiO2

Weissmann

Errico

2007

Physica B: Condensed Matter

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We present an ab initio study of pure and doped TiO 2 in the rutile and anatase phases. The main purpose of this work is to determine the role played by different defects and different crystal structures in the appearance of magnetic order. The calculations were performed for varying impurity and vacancy concentrations in both TiO 2 structures. For Co impurities the local magnetic moment remained almost independent of the concentration and distribution while for Cu this is not the case, there is magnetism for low concentrations that disappears for the higher ones. Impurity-impurity interactions in both structures favor linear ordering of them. Magnetism in un-doped samples appears for certain vacancy concentrations and structural strain.

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Section: B) Effect Of Concentration and Distribution Of Impuritiessupporting

confidence: 78%

Section: B) Effect Of Concentration and Distribution Of Impuritiessupporting

confidence: 64%

The role of vacancies, impurities and crystal structure in the magnetic properties of TiO2

Weissmann

Errico

2007

Physica B: Condensed Matter

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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: Introductionsupporting

confidence: 58%

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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“…20 Acceptor and donor properties are discussed in terms of thermodynamic and optical transition levels from a recently proposed model. 21 Then the controversial relative stability of ferromagnetic (FM) and antiferromagnetic (AFM) phases [22][23][24][25][26][27] for substitutional Cu to lattice Zn atoms is analyzed. Finally, the possibility of interaction with oxygen vacancies 24,25 and of copper clustering 23,25,26 in bulk ZnO matrix is explored.…”

Section: Introductionmentioning

confidence: 99%

Copper impurities in bulk ZnO: A hybrid density functional study

Gallino

Valentin²

2011

The Journal of Chemical Physics

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Transition metal doping of ZnO is considered as a promising way to obtain a diluted magnetic semiconducting oxide. In this work we investigate copper doping of ZnO by means of density functional theory, using a hybrid exchange-correlation functional and a periodic approach with localized atomic basis functions. Isolated copper species, such as copper substitutional to zinc, Cu s , and Cu interstitial, Cu i , are analyzed in terms of transition energy levels and hyperfine coupling constants with reference to available spectroscopic data. We also examine the potential magnetic interaction between copper species, their interaction with oxygen vacancies, and the possibility of copper clustering. The relative stability of the various copper impurities considered in this study is finally compared on the basis of their formation energy at different oxygen chemical potentials and Fermi level values.

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Ferromagnetism in Cu-doped ZnO from first-principles theory

Cited by 170 publications

References 28 publications

The role of vacancies, impurities and crystal structure in the magnetic properties of TiO2

The role of vacancies, impurities and crystal structure in the magnetic properties of TiO2

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

Copper impurities in bulk ZnO: A hybrid density functional study

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