Logo of Science Foundation Ireland  Logo of the Higher Education Authority, Ireland7 Capacities
Ireland's High-Performance Computing Centre | ICHEC
Home | News | Infrastructure | Outreach | Services | Research | Support | Education & Training | Consultancy | About Us | Login


Title:Magnetism of CoO polymorphs: density functional theory and Monte Carlo simulations.
Authors:T. Archer, R. Hanafin, and S. Sanvito., 2008
Abstract: A microscopic explanation for the room temperature ferromagnetism in diluted ZnO:Co is at present rather elusive. Although standard secondary phases can usually be ruled out, it is less clear whether regions with high Co concentration coexist with undoped portions of the film, i.e., whether some form of CoO polymorph can be responsible for the magnetic signal. Since x ray usually excludes the presence of the native rocksalt phase, the study of CoO polymorphs becomes particularly interesting. In this work we investigate theoretically the magnetism of CoO in both the wurtzite and zincblende phases. By using a combination of density functional theory with the LDA+U approximation and Monte Carlo simulations, we demonstrate that wurtzite and zincblende CoO have a complex frustrated antiferromagnetic ground state with no net magnetic moment in the bulk. Most importantly the estimated critical temperatures are well below room temperature for both cases. This suggests that bulk CoO polymorphs are not responsible for the room temperature magnetism observed for ZnO:Co, although the role of clusters with uncompensated spins or arranged in a spinodal decomposed structure still remains an open question.
ICHEC Project:Simulating Electronic Transport in Scanning Tunneling Microscopy
Publication:Phys. Rev. B, 78, 014431, (2008).
URL: http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000078000001014431000001&idtype=cvips&gifs=yes
Keywords: cobalt compounds, density functional theory, ferromagnetism, Monte Carlo methods, polymorphism, zinc compounds
Status: Published

return to publications list