2011/05/31 by Thomas Archer, T. Archer, C. D. Pemmaraju +18 · 3 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Ab initio #Advanced Condensed Matter Physics #Atomic orbital #Benchmarking #Chemistry #Condensed matter physics #Density functional theory #Electronic structure #Hamiltonian (control theory) #Magnetic and transport properties of perovskites and related materials #Mathematical optimization #Mathematics #Physics #Plane wave #Quantum mechanics #Statistical physics #Theoretical physics #Transition metal #ZnO doping and properties #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.84.115114
arxiv created 2011/07/08 · openalex publication_date 2011/09/14 · arxiv updated 2015/05/28 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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).