Strong p-magnetism in carbon suboxide C2O devised from first principles
Language
en
Article de revue
This item was published in
Chemical Physics Letters. 2017, vol. 674, p. 115-119
Elsevier
English Abstract
Within carbon suboxide C2O devised from ab initio in ground state two-dimensional structure, finite spin polarization is demonstrated, leading to a stable ferromagnetic order confirmed for simple and superstructure cells. ...Read more >
Within carbon suboxide C2O devised from ab initio in ground state two-dimensional structure, finite spin polarization is demonstrated, leading to a stable ferromagnetic order confirmed for simple and superstructure cells. Specifically structural relaxation of C2O in 2D AlB2-type structure shows that the hexagonal crystal symmetry is maintained with a large c/a ratio letting magnetization develop on oxygen p valence states. Band-like O-px,y and localized-like O-pz spin projected density of states show striking resemblance with Cr-d in well known room temperature CrO2 ferromagnet with band gap opening in majority spin states leading to an integer magnetic moment of 2 μB and a strongly ferromagnetic behavior in the ground state.Read less <
English Keywords
DFT
AlB2-structure
P-magnetism
Bonding
Origin
Hal imported