Ferromagnetism properties of Er-doped ZnO: a GGA + U study

Abstract

Our first-principles calculation finds that only the Zn vacancy can induce a 1.0 μB magnetic moment in Er-doped ZnO, which comes from the unpaired 2p electrons at the ligand O atom and results in the room-temperature ferromagnetism property of ZnO.

Oxygen vacancy and doping atom effect on electronic structure and optical properties of Cd2SnO4

“…33 Through a series of tests, an effective U eff of 10, 9 and 8 eV was applied for Cd, Sn and O, which were adjusted to reach an agreement with the experimental band gap data. 34 The plane wave cutoff energy is 500 eV and the Monkhorst-Pack k-point sampling is 10 Â 6 Â 3 for conventional cell of the Cd 2 SnO 4 . indicate the case where the different site oxygen atom is removed to form an oxygen vacancy.…”

Peculiarities Related to Er Doping of ZnO Nanorods Simultaneously Grown as Particles and Vertically Arranged Arrays

“…Many theoretical approximation methods, such as DFT + U, are commonly used to solve this problem . Erbium-doped ZnO systems have also been the subject of limited theoretical studies that employed diverse methods including DFT + U DFT + U. , Still, compared to the well-known local-density approximations (LDA) or generalized gradient approximations (GGA), these methods are computationally expensive. Besides, only a few possible scenarios of Er doping have been investigated in these studies.…”