Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods

Autor(en)

T. Archer, Chaitanya Das Pemmaraju, S. Sanvito, Cesare Franchini, Jiangang He, Alessio Filippetti, Pietro Delugas, Roberto Puggioni, Vincenzo Fiorentini, Rakesh Tiwari, Pinaki Majumdar

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

University of Dublin, Università degli Studi di Cagliari, Harish-Chandra Research Institute

Journal

Physical Review B

Band

84

Anzahl der Seiten

14

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.84.115114

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/4f8dd028-deca-4625-8daf-58df44088fff