scholarly journals Kondo behavior and conductance through 3d impurities in gold chains doped with oxygen

2017 ◽  
Vol 146 (9) ◽  
pp. 092315 ◽  
Author(s):  
M. A. Barral ◽  
S. Di Napoli ◽  
G. Blesio ◽  
P. Roura-Bas ◽  
A. Camjayi ◽  
...  
Keyword(s):  
3D Impurities

scholarly journals On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation

Catalysts ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 312 ◽  
Author(s):  
Antonella Glisenti ◽  
Andrea Vittadini
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Catalytic Performance ◽  
Energy Profiles ◽  
High Concentrations ◽  
3D Impurities

The effects of modifying the composition of LaCoO3 on the catalytic activity are predicted by density functional calculations. Partially replacing La by Sr ions has benefical effects, causing a lowering of the formation energy of O vacancies. In contrast to that, doping at the Co site is less effective, as only 3d impurities heavier than Co are able to stabilize vacancies at high concentrations. The comparison of the energy profiles for CO oxidation of undoped and of Ni-, Cu-m and Zn-doped (La,Sr)CoO3(100) surface shows that Cu is most effective. However, the effects are less spectacular than in the SrTiO3 case, due to the different energetics for the formation of oxygen vacancies in the two hosts.

Spectroscopy of 3d-impurities in quantum structures

1996 ◽  
Author(s):  
Konstantin A. Kikoin ◽  
L. A. Manakova
Keyword(s):  
Quantum Structures ◽  
3D Impurities

3d IMPURITIES ON THE (001) SURFACE OF Fe

2000 ◽  
Author(s):  
B. NONAS ◽  
N. PAPANIKOLAOU ◽  
K. WILDBERGER ◽  
R. ZELLER ◽  
P. H. DEDERICHS
Keyword(s):  
3D Impurities

Phonon scattering by 3d impurities in III-V semiconductors: evidence of a low-spin ground state for V2+in GaAs?

1989 ◽  
Vol 1 (7) ◽  
pp. 1191-1203 ◽  
Author(s):  
N Butler ◽  
L J Challis ◽  
M Sahraoui-Tahar ◽  
B Salce ◽  
W Ulrici
Keyword(s):  
Ground State ◽  
Phonon Scattering ◽  
3D Impurities ◽  
Spin Ground State

Strain field due to transition-metal impurities in Fe

2003 ◽  
Vol 81 (6) ◽  
pp. 847-859 ◽  
Author(s):  
H Sharma ◽  
S Prakash
Keyword(s):  
Transition Metal ◽  
Strain Field ◽  
Nearest Neighbor ◽  
Nearest Neighbors ◽  
Dynamical Matrix ◽  
Relaxation Energy ◽  
Metal Impurities ◽  
Atomic Displacements ◽  
Transition Metal Impurities ◽  
3D Impurities

The Kanzaki lattice static method is used to calculate the strain field due to substitutional transition-metal impurities in Fe. The effective ion–ion interaction potential due to Wills and Harrison is used to calculate the dynamical matrix and the impurity-induced force up to second nearest neighbor of impurity. The atomic displacements due to 3d, 4d, and 5d substitutional transition-metal impurities (Cr, Mn, Ni, Cu, Nb, Mo, W, and Pt ) are calculated up to 24 nearest neighbors. The displacements are minimum for 3d impurities Cr and Mn and maximum for 4d impurity Nb. A similar trend is found in the calculated relaxation energy also. The calculated values are in qualitative agreement with the available experimental data.

Lattice instability induced by 3d impurities in a zinc selenide crystal

2008 ◽  
Vol 50 (9) ◽  
pp. 1766-1771 ◽  
Author(s):  
V. I. Sokolov ◽  
S. F. Dubinin ◽  
V. V. Gudkov ◽  
A. T. Lonchakov
Keyword(s):  
Zinc Selenide ◽  
Lattice Instability ◽  
3D Impurities
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