Development of ferromagnetism and formation energetics in 3d TM-doped SnO2: GGA and GGA + U calculations

Akbar, W.; Elahi, Irfan; Nazir, S.

doi:10.1016/j.jmmm.2020.166948

Cited by 15 publications

(3 citation statements)

References 40 publications

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“…[11] Using a citrate precursor assisted co-precipitation method, Co-doped SnO 2 is successfully synthesized, and it was reported that the magnetization of the doped system increased as the Co 2+ ion concentration increased. [12] Moreover, the electromagnetic properties of TM-doped SnO 2 were studied theoretically by Akbar et al [13] It was found that Cu-doped SnO 2 shows a magnetic semiconducting state, and Cu doping is an effective method to induce magnetism in SnO 2 . In other studies, it was found that oxygen vacancies (V O ) produce magnetic behavior in SnO 2 .…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Electronic Structure and Magnetic Properties of SnO₂Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (V_O)

Liu

Shi

Pang

et al. 2023

J. Phys.: Conf. Ser.

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The formation energies, electronic structures, and magnetic properties of a series of SnO2 systems co-doped with transition metals (Mo, Ru, Rh, and Pd) and oxygen vacancies (VO) were investigated using plane-wave density functional theory with ultra-soft pseudopotentials. The results show that the formation energy of the Mo-VO-SnO2 system was the smallest among the doped systems, indicating that the system was the easiest to form. The net magnetic moments of the X-VO-doped SnO2 systems (X = Mo, Ru, and Rh) are not zero, indicating that the systems are all in the ferromagnetic state. Among them, the Mo-VO-doped SnO2 system had an enormous net magnetic moment, highest spin polarization rate, and best ferromagnetism, making it an excellent ferromagnetic candidate material. The ferromagnetism of the doping systems originates from the strong hybridization of the 4d orbitals of the unpaired electrons in the dopants. The VO-SnO2 does not exhibit any magnetic properties. Therefore, VO doesn’t play a role in the generation of magnetism

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Section: Introductionmentioning

confidence: 99%

First-Principles Study of Electronic Structure and Magnetic Properties of SnO₂Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (V_O)

Liu

Shi

Pang

et al. 2023

J. Phys.: Conf. Ser.

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“…China has huge reserves of rare earth metals. In recent years, many scholars have doped SnO 2 with rare earth elements, metal elements, and nonmetal elements and have made great progress in improving electrical and mechanical properties [12][13][14][15][16][17][18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculation of Conductivity of Ce-C Codoped SnO2 Contacts

Ding

Gao

et al. 2021

Advances in Condensed Matter Physics

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The contact is the core element of the vacuum interrupter of the mechanical DC circuit breaker. The electrical conductivity and welding resistance of the material directly affect its stability and reliability. AgSnO2 contact material has low resistivity, welding resistance, and so on. This material occupies an important position of the circuit breaker contact material. This research is based on the first-principles analysis method of density functional theory. The article calculated the lattice constant, enthalpy change, energy band, electronic density of state, charge density distribution, population, and conductivity of Ce, C single-doped, and Ce-C codoped SnO2 systems. The results show that Ce, C single doping, and Ce-C codoping all increase the cell volume and lattice constant. When the elements are codoped, the enthalpy change is the largest, and the thermal stability is the best. It has the smallest bandgap, the most impurity energy levels, and the least energy required for electronic transitions. The 4f orbital electrons of the Ce atom and the 2p orbital electrons of C are the sources of impurity energy near the Fermi level. When the elements are codoped, more impurity energy levels are generated at the bottom of the conduction band and the top of the valence band. Its bandgap is reduced so conductivity is improved. From the charge density and population analysis, the number of free electrons of Ce atoms and C atoms is redistributed after codoping. It forms a Ce-C covalent bond to further increase the degree of commonality of electrons and enhance the metallicity. The conductivity analysis shows that both single-doped and codoped conductivity have been improved. When the elements are codoped, the conductivity is the largest, and the conductivity is the best.

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“…Mixed or composite oxides have been explored for a lot of other applications such as electrocatalysts for fuel cells (Garino, et al, 2016), as an electron transporting layer in perovskite solar cells (Mahmood et al, 2015), photocatalyst for hydrogen productions (Sinatra et al, 2015). Many kinds of research have been carried out on properties and applications of SnO2-CuO/Cu: SnO2 composite oxides in recent times such as ferromagnetic properties (Akbar et al, 2020), optical and dielectric properties (Jahnavi et al, 2020), photoluminescence (Nachiar and Muthukumaran, 2019), electronic and optical properties (Shao and Zhang, 2019), electron dosimetric properties (Bhadane et al, 2019), and gas sensing behaviour (Choi et al, 2013;Somjaijaroen et al 2019). However, the effects of CuO on optical and dielectric properties of SnO2 have not been comprehensively investigated.…”

Section: Introductionmentioning

confidence: 99%

Investigation of the Optical and Dielectric Behaviour of SnO2-CuO Mixed Oxides Thin Films

Animasahun¹,

Taleatu²,

Bolarinwa³

et al. 2020

NJPAS

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The effects of CuO on the optical and dielectric properties of SnO2 thin film were studied to achieve improved light photon absorption and conversion. The films were deposited using airblast chemical spray pyrolysis. Rutherford Backscattering Spectrometric analysis using the Windows SIMNRA software gave the compositions of as-deposited and annealed films and their thicknesses. The optical and dielectric parameters were evaluated from the transmittance data obtained from UV – Visible spectrophotometer. The optical band gap of as-deposited SnO2-CuO film was evaluated to be 3.4 eV. The value of Urbach tail width of the as-deposited mixed oxide is higher (296 meV) compared to that of the annealed (252 meV) indicating the presence of more disordered states in the as-deposited film. The analysis also showed that the presence of CuO in the matrix of SnO2 led to a decrease in optical bandgap, refractive index, and by extension dielectric constants of SnO2. Our investigation led to the conclusion that the addition of CuO into SnO2 increased its electromagnetic photon absorption and also delay its speed thereby enhancing photon interaction with free charge carriers in the mixed oxide film. We opined that the mixed oxide will perform better in photocatalysis, photodegradation of pollutants and other lightharvesting applications since the CuO inclusion has extended its absorption edge towards the visible light range.

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Development of ferromagnetism and formation energetics in 3d TM-doped SnO2: GGA and GGA + U calculations

Cited by 15 publications

References 40 publications

First-Principles Study of Electronic Structure and Magnetic Properties of SnO₂Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (V_O)

First-Principles Study of Electronic Structure and Magnetic Properties of SnO₂Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (V_O)

First-Principles Calculation of Conductivity of Ce-C Codoped SnO2 Contacts

Investigation of the Optical and Dielectric Behaviour of SnO2-CuO Mixed Oxides Thin Films

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Development of ferromagnetism and formation energetics in 3d TM-doped SnO2: GGA and GGA + U calculations

Cited by 15 publications

References 40 publications

First-Principles Study of Electronic Structure and Magnetic Properties of SnO2Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (VO)

First-Principles Study of Electronic Structure and Magnetic Properties of SnO2Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (VO)

First-Principles Calculation of Conductivity of Ce-C Codoped SnO2 Contacts

Investigation of the Optical and Dielectric Behaviour of SnO2-CuO Mixed Oxides Thin Films

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Product

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First-Principles Study of Electronic Structure and Magnetic Properties of SnO₂Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (V_O)

First-Principles Study of Electronic Structure and Magnetic Properties of SnO₂Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (V_O)