Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO
- Author(s)
- Xing-Qiu Chen, C. L. Fu, Cesare Franchini, Raimund Podloucky
- Abstract
The electronic and magnetic properties of recently synthesized tetragonal CuO with c/a>1 is calculated by means of hybrid density-functional theory. We predict that this tetragonal phase orders antiferromagnetically and has an exceptionally high Neél temperature TN[approximate]800 K, which makes it an ideal candidate for doping experiments and a potential parent of superconductors. The electronic structure is characterized by a charge-transfer gap of 2.7 eV whereas the magnetic properties are dominated by the antiferromagnetic Cu-O-Cu interactions along the nearest-neighbor [100] direction. In addition, we predict the second tetragonal CuO phase with a c/a ratio
- Organisation(s)
- Computational Materials Physics, Department of Physical Chemistry
- External organisation(s)
- Oak Ridge National Laboratory
- Journal
- Physical Review B
- Volume
- 80
- No. of pages
- 5
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.80.094527
- Publication date
- 2009
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104017 Physical chemistry, 104011 Materials chemistry, 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/hybrid-densityfunctional-calculation-of-the-electronic-and-magnetic-structures-of-tetragonal-cuo(37715e1d-4736-4207-add4-e6b5b7d2961f).html