Open Access. Powered by Scholars. Published by Universities.®
- Institution
- Publication
- File Type
Articles 1 - 3 of 3
Full-Text Articles in Condensed Matter Physics
Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Salai C. Ammal
The electronic conductivity and thermodynamic stability of mixed n-type and p-type doped SrTiO3 have been investigated at anodic solid oxide fuel cell (SOFC) conditions using density functional theory (DFT) calculations. In particular, constrained ab initio thermodynamic calculations have been performed to evaluate the phase stability and reducibility of various Nb- and Ga-doped SrTiO3 at synthesized and anodic SOFC conditions. The density of states (DOS) of these materials was analyzed to study the effects of n- and p-doping on the electronic conductivity. In agreement with experimental observations, we find that the transformation from 20% Nb-doped Sr-deficient SrTiO3 to a non-Sr-deficient phase …
Effects Of Chemical And Magnetic Disorder In Fe0.50mn0.50, Duane D. Johnson, F. J. Pinski, G. M. Stocks
Effects Of Chemical And Magnetic Disorder In Fe0.50mn0.50, Duane D. Johnson, F. J. Pinski, G. M. Stocks
Duane D. Johnson
We present the results of first‐principles calculations of the total energy and spin‐polarized electronic structure of disordered fcc Fe0.50Mn0.50. These self‐consistent calculations were performed using the Korringa–Kohn–Rostoker method and the coherent‐potential approximation (KKR‐CPA), using the local‐spin‐density approximation to treat exchange and correlation. We use a lattice constant of a=6.80 a.u.; information about stability can be inferred from calculated pressure and energy. The moments on the Fe and Mn sites are large but antiparallel to each other, resulting in a small net magnetization. A comparison of the electronic structure is made for fcc Fe, Mn, and FeMn in both the ferromagnetic …
Self‐Consistent Electronic Structure Of Disordered Fe0.65ni0.35, Duane D. Johnson, F. J. Pinski, G. M. Stocks
Self‐Consistent Electronic Structure Of Disordered Fe0.65ni0.35, Duane D. Johnson, F. J. Pinski, G. M. Stocks
Duane D. Johnson
We present the results of the first a b i n i t i o calculation of the electronic structure of the disordered alloy Fe0.65Ni0.35. The calculation is based on the multiple‐scattering coherent‐potential approach (KKR‐CPA) and is fully self‐consistent and spin polarized. Magnetic effects are included within local‐spin‐density functional theory using the exchange‐correlation function of Vosko–Wilk–Nusair. The most striking feature of the calculation is that electrons of different spins experience different degrees of disorder. The minority spin electrons see a very large disorder, whereas the majority spin electrons see little disorder. Consequently, the minority spin density of states is smooth …