Effect of Mn in ZnO using DFT Calculations: Magnetic and electronic changes Journal of Alloys and Compounds

MARÍA VICTORIA GALLEGOS; C.ROMINA LUNA; MIGUEL A. PELUSO; LAURA C. DAMONTE; JORGE SAMBETH; PAULA V.JASEN

JOURNAL OF ALLOYS AND COMPOUNDS

ELSEVIER SCIENCE SA

Lugar: Amsterdam; Año: 2019

0925-8388

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 could favor a transition from ferromagnetic to antiferromagnetic behavior. These facts do the system Mn-doped ZnO with vacancies a promising candidate for designing the first antiferromagnetic piezoelectric material.