Enhanced stability and ferromagnetic property in transition metals co-doped rutile TiO2

Roy, Sujata; Luitel, Homnath; Sanyal, Dirtha

doi:10.1016/j.jpcs.2020.109582

Cited by 3 publications

(3 citation statements)

References 45 publications

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“…Regarding the impurities, most of articles report energy level positions determined through the analysis of densities of states. 13,[54][55][56] If few studies have been devoted to the determination of the formation energies associated to the substitution of TM dopants for Ti, different approaches have been used which make their comparison delicate. Herein, we propose to fill this lake by investigating intrinsic defects but also substituting elements as vanadium, manganese, iron, nickel and copper at Ti site.…”

Section: Introductionmentioning

confidence: 99%

“…Formation energies and charge transition levels of intrinsic defects have been carefully detailed through the use of density functional theory. − ,, However, authors often did not consider extrinsic dopants. Regarding the impurities, most of the articles report energy-level positions determined through the analysis of densities of states. ,− If few studies have been devoted to the determination of the formation energies associated with the substitution of TM dopants for Ti, different approaches have been used which make their comparison delicate. Herein, we propose to fill this gap by investigating intrinsic defects but also substituting elements such as vanadium, manganese, iron, nickel, and copper at the Ti site.…”

Section: Introductionmentioning

confidence: 99%

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Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

2021

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Here, we report a theoretical investigation devoted to the ab initio determination of the redox potentials E(D n+ /D n+1 ) of a dopant D in a given host lattice. The knowledge of these potentials is of capital importance to anticipate its attainable oxidation states (versus the synthesis conditions).Hereafter the host lattice has been selected to be the well-known rutile TiO2 compound due to its interest for many applications, the simplicity of its crystal structure and the large number of already collected data. Dopants are 3d transition metals (i.e., V, Mn, Fe, Ni and Cu) substituting titanium atoms. First-principles methods combined to the SCAN functional were used to determine the electronic properties of doped materials considering the supercell approach. The stability of point defects (intrinsic and extrinsic) at different charge states are discussed based on the estimation of their defect formation enthalpies, and the associated charge transition levels are calculated and positioned in the gap of the un-doped material.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

2021

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“…Diluted magnetic semiconductor oxides (DMSOs) have attracted great attention due to their high Curie temperature ( T c ) and intrinsic magnetism, leading to some potential applications in the electronic and spintronic device industry. − To induce magnetic order in an insulator, it needs partially filled d or f orbitals, so the DMSOs like TiO 2 , HfO 2 , SnO 2 , and ZrO 2 are nonferromagnetic. In order to induce ferromagnetism in the above materials, the magnetic dopants and the oxygen vacancies (V o ) are among the two important factors in the domain of semiconductor materials. − …”

Section: Introductionmentioning

confidence: 99%

Decisive Role of the Defect-Clustering Effect in the Variation of Magnetic Order in Diluted Magnetic Binary Metal Oxides

Bakhtiar,

Ai,

Dong

et al. 2023

J. Phys. Chem. C

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Above room temperature T c, magnetism is becoming viable in diluted magnetic semiconductors, which show different magnetic orders, depending on the dopant type and their fabrication method. However, how the defects can influence the magnetic properties remains unclear at the atomic level. In this article, by taking the Co-doped tetragonal MO2 (t-MO2, M = Ti, Sn, Hf, and Zr) as an example, the density functional theory-based investigations show that the magnetic order is mainly decided by the defect clustering effect, following a “defect-distance-based” defect correlation principle. It is found that the distance between two defects (Co–Co) leads to an alteration of magnetic order, where SnO2 and ZrO2 show antiferromagnetic (AFM) behavior when the nearest Co–Co distance lies within one octahedron, while a larger distance gives rise to the ferromagnetic (FM) state. In contrast, TiO2 exhibits an AFM state at the neighboring Co–Co configuration with the nearest Co–Co distance larger than one octahedra, while HfO2 showed an opposite trend as that of TiO2. Furthermore, the position of oxygen vacancies mainly affects the magnitude of magnetization instead of magnetic order. We believe this work would significantly advances the understanding of defect chemistry and condensed matter physics related to diluted FM-AFM systems.

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ZnO codoped with Si and Mn – Preparation, characterization and photocatalytic reduction of hazardous chromium (VI) by the codoped ZnO

Amal

Chandran

Sreekanth

et al. 2023

Materials Today: Proceedings

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Enhanced stability and ferromagnetic property in transition metals co-doped rutile TiO2

Cited by 3 publications

References 45 publications

Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

Decisive Role of the Defect-Clustering Effect in the Variation of Magnetic Order in Diluted Magnetic Binary Metal Oxides

ZnO codoped with Si and Mn – Preparation, characterization and photocatalytic reduction of hazardous chromium (VI) by the codoped ZnO

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