Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods
- Author(s)
- T. Archer, Chaitanya Das Pemmaraju, S. Sanvito, Cesare Franchini, Jiangang He, Alessio Filippetti, Pietro Delugas, Roberto Puggioni, Vincenzo Fiorentini, Rakesh Tiwari, Pinaki Majumdar
- Abstract
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian Monte Carlo. The comparative first-principles analysis involves two promising beyond-local density functionals approaches, namely the hybrid density functional theory and the recently developed variational pseudo-self-interaction correction method, implemented with both plane-wave and atomic-orbital basis sets. The advanced functionals deliver a very satisfying rendition, curing the main drawbacks of the local functionals and improving over many other previous theoretical predictions. Furthermore, and most importantly, they convincingly demonstrate a degree of internal consistency, despite differences emerging due to methodological details (e.g., plane waves versus atomic orbitals).
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- University of Dublin, Università degli Studi di Cagliari, Harish-Chandra Research Institute
- Journal
- Physical Review B
- Volume
- 84
- No. of pages
- 14
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.84.115114
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/exchange-interactions-and-magnetic-phases-of-transition-metal-oxides-benchmarking-advanced-ab-initio-methods(4f8dd028-deca-4625-8daf-58df44088fff).html