Magnetic properties of transition-metal-doped Zn1?xTxO (T=Cr, Mn, Fe, Co, and Ni) thin films with and without intrinsic defects: A density functional study

摘要: Theoretical calculations based on density-functional theory and generalized gradient approximation have been carried out in studying the electronic structure magnetic properties of transition-metal-doped ${\text{Zn}}_{1\ensuremath{-}x}{T}_{x}\text{O}$ ($T=\text{Cr}$, Mn, Fe, Co, Ni) $(11\overline{2}0)$ thin films systematically with without intrinsic point defects (e.g., vacancies interstitials), as function concentration distribution dopants vacancies. Using large supercells geometry optimization symmetry constraint, we are able to determine sites that metal atoms prefer occupy, their tendency cluster, preferred coupling between moments at transition-metal sites, effect nature coupling. Except for Mn atom, which distributes uniformly ZnO dilute condition, occupying Zn reside surface couple antiferromagnetically. The presence native has a ground-state structure. In particular, $p$-type such play crucial role tuning stabilizing ferromagnetism Ni), while $n$-type O or interstitials greatly enhance ferromagnetic ${\text{Zn}}_{1\ensuremath{-}x}{\text{Co}}_{x}\text{O}$ films. present study provides clear insight into numerous conflicting experimental results $T$-doped systems.