Stabilizing intrinsic defects in SnO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>

Rahman, Gul; Din, Naseem Ud; García‐Suárez, Víctor M.; Kan, Erjun

doi:10.1103/physrevb.87.205205

Cited by 42 publications

(46 citation statements)

References 55 publications

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“…In agreement with previous theory 26,40,41 and experiments, 44 neutral and doubly ionized oxygen vacancies are found to be nonmagnetic in bulk SnO 2 . However, singly ionized oxygen vacancy is found to be magnetic with a total magnetization of 0.35 l B .…”

Section: -supporting

confidence: 78%

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Magnetism of Zn-doped SnO2: Role of surfaces

Pushpa

Ramanujam

2014

Journal of Applied Physics

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Surface effects on the magnetization of Zn-doped SnO2 are investigated using first principles method. Magnetic behavior of Zn-doped bulk and highest and lowest energy surfaces—(001) and (110), respectively, are investigated in presence and absence of other intrinsic defects. The Zn-doped (110) and (001) surfaces of SnO2 show appreciable increase in the magnetic moment (MM) compared to Zn-doped bulk SnO2. Formation energies of Zn defects on both the surfaces are found to be lower than those in bulk SnO2. Zn doping favors the formation of oxygen vacancies. The density of states analysis on the Zn-doped (110) surface reveals that the spin polarization of the host band occurs primarily from p-orbitals of bridging oxygen atoms and the Zn atom itself contributes minimally. The present work provides a key understanding on the role played by the surfaces in inducing the magnetism of doped nanoparticles and thin films.

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Section: -supporting

confidence: 78%

“…26,41 We find that Sn vacancies are also magnetic on both the (001) and (110) surfaces. Magnetic moment (MM) of Sn vacancies is the same on (110) and (001) surfaces.…”

Section: -mentioning

confidence: 87%

Magnetism of Zn-doped SnO2: Role of surfaces

Pushpa

Ramanujam

2014

Journal of Applied Physics

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“…The formation energies (E f ) were calculated under three conditions; the equilibrium condition, O-rich condition and Sn-rich condition, as discussed in Ref. 25 The surface defect formation energies by doping Li at the surface and sub-surface Sn sites were calculted using the following equation.…”

Section: 47mentioning

confidence: 99%

“…Note that the unrelaxed atomic positions of SnO 2 (001)are taken from our optimized structure of SnO 2 . 20,25 In the surface calculations, we relaxed all the atoms to find a minimum energy position. Such relaxation is essential to observe either surface reconstruction, which we did not observe, or saturate the dangling bonds.…”

Section: 47mentioning

confidence: 99%

“…[21][22][23] To go beyond vacancy-induced magnetism, we also proposed possible magnetism induced by light elements, e.g., C, and Li. 24,25 Recent theoretical calculations further show that magnetism can be induced with NM impurities. [2][3][4]26,27 A good example of NM impurity is carbon, which has been shown theoretically and experimentally that C-doped SnO 2 films can exhibit feromagnetic behaviour at room temperature, 24,28 where C does not induce magnetism in bulk SnO 2 , when located at the oxygen site.…”

mentioning

confidence: 99%

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Spin-polarized surface state in Li-doped SnO₂(001)

Din

Rahman

2014

RSC Adv.

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Using LDA+U , we investigate Li-doped rutile SnO2(001) surface. The surface defect formation energy shows that it is easier for Li to be doped at surface Sn site than bulk Sn site in SnO2. Li at surface and sub-surface Sn sites has a magnetic ground state, and the induced magnetic moments are not localized at Li site, but spread over Sn and O sites. The surface electronic structures show that Li at surface Sn site shows 100% spin-polarization (half metallic), whereas Li at sub-surface Sn site does not have half metallic state due to Li-Sn hybridized orbitals. The spin-polarized surface has a ferromagnetic ground state, therefore, ferromagnetism is expected in Li-doped SnO2(001) surface.In the past, decade density functional theory (DFT) has proven to be a predictive tool to discover new materials for certain applications, specially in the area of magnetism. With DFT, many new materials have been discovered and then synthesised.1-5 DFT has also predicted spin polarized materials [6][7][8] . One of the new materials is oxide-based diluted magnetic semiconductor, which has potential applications in spintronics. The main quest in this area is to discover magnetic materials having transition temperature (T c ), which is the temperature at which a system changes from a paramagnetic(disorder phase) to a magnetic phase(order phase), well above room temperature and large magnetization and spin-polarization. With this hope, transition-metals (TMs) were doped into nonmagnetic (NM) semiconductor hosts, 9,10 but later on these TM doped systems were found to have inherent issues, i.e., clustering, antisite defects. 11SnO 2 -based diluted system evoked particular attention when S. B. Ogale et al.12 found a giant magnetic moment (GMM) in Co-doped SnO 2 . Following this discovery, TM doped-SnO 2 has been extensively studied both experimentally and theoretically.13-19 Later on in 2008, our theoretical calculations showed that the Sn vacancies are responsible for magnetism in SnO 2 .20 This opened a new area of magnetism, where magnetism is made possible without doping of magnetic impurities, which are confirmed experimentally. [21][22][23] To go beyond vacancy-induced magnetism, we also proposed possible magnetism induced by light elements, e.g., C, and Li. 24,25Recent theoretical calculations further show that magnetism can be induced with NM impurities.2-4,26,27 A good example of NM impurity is carbon, which has been shown theoretically and experimentally that C-doped SnO 2 films can exhibit feromagnetic behaviour at room temperature, 24,28 where C does not induce magnetism in bulk SnO 2 , when located at the oxygen site.24,28 Now, it is a firm belief that magnetism in NM hosts can be tuned either by vacancies or light elements. In oxides, the magnetic vacancies can be created either at cation site or anion site. Most of the theoretical work show that the cation vacancies are magnetic, 29-32 but there has remained an open question that how to stabilize magnetic vacancies due to their higher formation energies? Very recently, th...

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Magnetic properties in BiFeO₃ doped with non‐metallic element: First‐principles investigation

Rong

Wang

et al. 2015

Physica Status Solidi (b)

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Based on first-principles spin-polarized density functional theory calculations, the relative stability, electronic structures, and magnetic properties of B-, C-, N-, and F-doped BiFeO 3 are investigated. The substitution of B, C, N, and F for O produces a magnetic moment of 3.0, 2.0, 1.0, and 1.0 m B per dopant, respectively. The net magnetic moments are from the broken of the symmetry of the AFM spin ordering network. We find that the BiFeO 3 with one O atom substituted by a C atom leads to a ferrimagnetic half-metallic property with a C-type spin alignment. The B-and N-doped BiFeO 3 are ferrimagnetic semiconductors, and ordered an A-type and a G-type spin alignment, respectively. As for F-doped case, system becomes metallic in its G-type spin alignment. Our study demonstrates that the nonmagnetic elements doping is an efficient route to tune magnetic and electronic properties in BiFeO 3 .

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Stabilizing intrinsic defects in SnO2

Cited by 42 publications

References 55 publications

Magnetism of Zn-doped SnO2: Role of surfaces

Magnetism of Zn-doped SnO2: Role of surfaces

Spin-polarized surface state in Li-doped SnO₂(001)

Magnetic properties in BiFeO₃ doped with non‐metallic element: First‐principles investigation

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Stabilizing intrinsic defects in SnO2

Cited by 42 publications

References 55 publications

Magnetism of Zn-doped SnO2: Role of surfaces

Magnetism of Zn-doped SnO2: Role of surfaces

Spin-polarized surface state in Li-doped SnO2(001)

Magnetic properties in BiFeO3 doped with non‐metallic element: First‐principles investigation

Contact Info

Product

Resources

About

Spin-polarized surface state in Li-doped SnO₂(001)

Magnetic properties in BiFeO₃ doped with non‐metallic element: First‐principles investigation