Possible route to d0 magnetism in α-PbO compound

• Published in: The Journal of physics and chemistry of solids Vol. 75; no. 10; pp. 1132 - 1136
• Main Authors: Berashevich, J., Reznik, A.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.10.2014
• Subjects: A. Electronic materials; A. Oxides; C. Ab initio calculations; D. Defects; D. Magnetic properties; D. Magnetic properties; A. Electronic materials; A. Oxides; D. Defects; C. Ab initio calculations
• ISSN: 0022-3697; 1879-2553
• DOI: 10.1016/j.jpcs.2014.04.002

Using first principles methods, we investigated the possibility of inducing d0 magnetism in α-PbO. The Pbi interstitial defect was found to acquire magnetic properties after its incorporation into the α-PbO crystal structure. The Pbi interstitial defect generates a p localized state with two electrons on-site, the spin alignment of which is governed by Hund׳s rule, thereby leading to the formation of the local magnetic moment 2μB. The magnetic coupling between defects is a function of the occupancy of the defect states. For two defects in their zero charge state Pbi(0), the antiferromagnetic coupling is more stable. The Pb interstitial defects in the charge state Pbi(1+) already have the ferromagnetic ground state. The magnetic coupling was found to be driven by long-range order interactions. The critical limit on the defect concentration required to establish magnetic percolation above room temperature is about 1020cm−3, which may be possible when Pbi defects are formed on the surface of a single crystal. The substitution of the Pb interstitial defect with the non-magnetic elements of the s2px outer shell (the local magnetic moment is defined by 1≤x≤3) was found to be a potential means for tuning the magnetic behavior. [Display omitted] •We used interstitials to induce d0 magnetism in an α-PbO crystal lattice.•The Pb interstitial defect induced a stable local magnetic moment of 2μB.•The Pb interstitial was almost non invasive for the crystal structure.•Platelet surfaces allow the defect concentration to reach percolation.•In realistic conditions, the Curie temperature was above room temperature.