Effect of Mn in ZnO using DFT calculations: Magnetic and electronic changes
| Autor: | Laura Cristina Damonte, Paula Verónica Jasen, Miguel Andrés Peluso, María Victoria Gallegos, C. Romina Luna, Jorge Enrique Sambeth |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
Band gap chemistry.chemical_element 02 engineering and technology 010402 general chemistry 01 natural sciences Oxygen Condensed Matter::Materials Science Atom Physics::Atomic and Molecular Clusters Materials Chemistry Antiferromagnetism Magnetic moment Condensed matter physics Condensed Matter::Other Mechanical Engineering Metals and Alloys 021001 nanoscience & nanotechnology 0104 chemical sciences Bond length chemistry Ferromagnetism Mechanics of Materials Condensed Matter::Strongly Correlated Electrons Density functional theory 0210 nano-technology |
| Zdroj: | Journal of Alloys and Compounds. 795:254-260 |
| ISSN: | 0925-8388 |
| Popis: | First principles calculations based on density functional theory (DFT) implemented in the VASP code was applied to study the structural, electronic and magnetic properties of ZnO and Mn-doped ZnO. Lattice parameters, bond lengths, energy band gap and magnetic moment were evaluated after the incorporation of neutral (VO0) and charged (VO2+) oxygen vacancies on both undoped and Mn-doped ZnO. Neutral oxygen vacancy produces a shrinkage of the distance to its nearest neighbor zinc atoms while the positive oxygen vacancy produces the opposite effect. The Zn–O bond length practically is not affected by incorporation of Mn atom, nevertheless, a magnetic moment is induced (5 μB) as new states at the band gap zone. The presence of oxygen vacancies strongly decreases magnetic moment for Mn-doped ZnO which could favor a transition from ferromagnetic to antiferromagnetic behaviour. These facts do the system Mn-doped ZnO with vacancies a promising candidate for designing the first antiferromagnetic piezoelectric material. |
| Databáze: | OpenAIRE |
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