37 citations · 105 across the 6 of their papers we have counts for
6 papers
A chemist's view of chemical bonding in the mechanism of high temperature superconductivity
Michel Pouchard, Antoine Villesuzanne, Alain Demourgues
Through a 2-dimensionnal tight-binding crystal orbital approach and a (CuO2)2 square unit cell of parameter a, we show that a Cu2+/O2- -> Cu+/O- charge transfer is likely to occur…
Rippled nanocarbons from periodic arrangements of reordered bivacancies in graphene or SWCNTs
Jean-Marc Leyssale, G érard L. Vignoles, Antoine Villesuzanne
We report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons and two heptagons, resulting from local rearrange- ments around a…
Density functional theory analysis of the interplay between Jahn-Teller instability, uniaxial magnetism, spin arrangement, metal-metal interaction and spin-orbit coupling in Ca3CoMO6 (M = Co, Rh, Ir)
Yuemei Zhang, Erjun Kan, Hongjun Xiang +2
In the isostructural oxides Ca3CoMO6 (M = Co, Rh, Ir), the CoMO6 chains made up of face-sharing CoO6 trigonal prisms and MO6 octahedra are separated by Ca atoms. We analyzed the ma…
Short-range magnetic order and temperature-dependent properties of cupric oxide
X. Rocquefelte, M. -H. Whangbo, A. Villesuzanne +4
The temperature dependence of the optical and magnetic properties of CuO were examined by means of hybrid density functional theory calculations. Our work shows that the spin excha…
First principles study of the electronic and magnetic structures of the tetragonal and orthorhombic phases of Ca3Mn2O7
S. F. Matar, V. Eyert, A. Villesuzanne +1
On the basis of density functional theory electronic band structure calculations using the augmented spherical wave method, the electronic and magnetic properties of the orthorhomb…
First principles investigation of the electronic structure of La2MnNiO6: A room-temperature insulating ferromagnet
S. F. Matar, M. A. Subramanian, V. Eyert +2
Using first principles calculations within DFT based on the full potential APW+lo method, we calculated the electronic and magnetic structures for the ferromagnetic and antiferroma…