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11 papers · 2 filters
Spectroscopic fingerprints of valence and spin states in manganese oxides and fluorides
Ruimin Qiao, Timothy Chin, Stephen J. Harris +2
We performed a systematic study of soft X-ray absorption spectroscopy in various manganese oxides and fluorides. Both Mn L-edges and ligand (O and F) K-edges are presented and comp…
Full magnetoelectric response of Cr2O3 from first principles
Andrei Malashevich, Sinisa Coh, Ivo Souza +1
The linear magnetoelectric response of Cr2O3 at zero temperature is calculated from first principles by tracking the change in magnetization under a macroscopic electric field. Bot…
Local Conduction at the BiFeO3-CoFe2O4 Tubular Oxide Interface
Ying-Hui Hsieh, Jia-Ming Liou, Bo-Chao Huang +6
In strongly correlated oxides, heterointerfaces, manipulating the interaction, frustration, and discontinuity of lattice, charge, orbital, and spin degrees of freedom, generate new…
Graphene/Au(111) interaction studied by scanning tunneling microscopy
Shu Nie, Norman C. Bartelt, Joseph M. Wofford +3
We have used scanning tunneling microscopy to study the structure of graphene islands on Au(111) grown by deposition of elemental carbon at 950°C. Consistent with low-energy electr…
Revealing Correlation of Valence State with Nanoporous Structure in Cobalt Catalyst Nanoparticles by in Situ Environmental TEM
Huolin L. Xin, Elzbieta A. Pach, Rosa E. Diaz +3
Simultaneously probing the electronic structure and morphology of materials at the nanometer or atomic scale while a chemical reaction proceeds is significant for understanding the…
Quantitative Molecular Orbital Energies within a Approximation
Sahar Sharifzadeh, Isaac Tamblyn, Peter Doak +2
Using many-body perturbation theory within the approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of…