Magnetic collapse and the behavior of transition metal oxides at high pressure
2016 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 94, no 15, 155135- p.Article in journal (Refereed) Published
We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons combined with ab initio band-structure methods. Our calculations reveal that under pressure these materials exhibit a Mott insulator-metal transition (IMT) which is accompanied by a simultaneous collapse of local magnetic moments and lattice volume, implying a complex interplay between chemical bonding and electronic correlations. Moreover, our results for the transition pressure show a monotonous decrease from similar to 145 to 40 GPa, upon moving from MnO to CoO. In contrast to that, in NiO, magnetic collapse is found to occur at a remarkably higher pressure of similar to 429 GPa. We provide a unified picture of such a behavior and suggest that it is primarily a localized to itinerant moment behavior transition at the IMT that gives rise to magnetic collapse in transition metal oxides.
Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2016. Vol. 94, no 15, 155135- p.
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:liu:diva-132666DOI: 10.1103/PhysRevB.94.155135ISI: 000386099300003OAI: oai:DiVA.org:liu-132666DiVA: diva2:1048328
Funding Agencies|Deutsche Forschungsgemeinschaft through Transregio [TRR 80]; Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST "MISIS" [K3-2016-027]; European Research Council [ERC-319286 QMAC]; Swiss National Science Foundation (NCCR MARVEL); Swedish Research Council (VR) [2015-04391]; Swedish Foundation for Strategic Research (SSF) [SRL 10-0026]; Knut and Alice Wallenberg Foundation [2014-2019]; Swedish Government Strategic Research Area Grant Swedish e-Science Research Centre (SeRC); Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]2016-11-212016-11-182016-12-08