Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO

Autor(en)

Xing-Qiu Chen, C. L. Fu, Cesare Franchini, Raimund Podloucky

Abstrakt

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(en)

Computergestützte Materialphysik, Institut für Physikalische Chemie

Externe Organisation(en)

Oak Ridge National Laboratory

Journal

Physical Review B

Band

80

Anzahl der Seiten

5

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.80.094527

Publikationsdatum

2009

Peer-reviewed

Ja

ÖFOS 2012

104017 Physikalische Chemie, 104011 Materialchemie, 103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/37715e1d-4736-4207-add4-e6b5b7d2961f