Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2011-05-03
Physics
Condensed Matter
Strongly Correlated Electrons
Scientific paper
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 MonteCarlo. 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 vs. atomic orbitals)
Archer Thomas
Delugas Pietro
Filippetti Alessio
Fiorentini Vincenzo
Franchini Cesare
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