Abstract
The electronic structure and phonon modes of have been calculated using hybrid density functional theory (HDFT) methods. The material is correctly predicted to be an antiferromagnetic insulator with a band gap of around . Lattice parameters and atomic positions are in good agreement with experiment with a maximum error in lattice constant less than 2%. Phonon modes were calculated using HDFT Hamiltonians containing Hartree-Fock (HF) exchange with weights of 0.2, 0.3, or 0.4. Phonon mode frequencies typically shift upward by 4% on increasing the HF exchange weight by 0.1. Computed Cu-O stretching modes of symmetry at 615 and are in good agreement with recently reported IR absorption frequencies at 620 and .
- Received 12 June 2007
DOI:https://doi.org/10.1103/PhysRevB.77.115111
©2008 American Physical Society