The coherent potential approximation for strongly correlated systems: electronic structure and magnetic properties of NiO–ZnO solid solutions

2014 ◽  
Vol 26 (11) ◽  
pp. 115501 ◽  
Author(s):  
M A Korotin ◽  
Z V Pchelkina ◽  
N A Skorikov ◽  
E Z Kurmaev ◽  
V I Anisimov
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Solid Solutions ◽  
Strongly Correlated Systems ◽  
Coherent Potential Approximation ◽  
Strongly Correlated ◽  
Potential Approximation ◽  
Correlated Systems

Electronic Structure and Magnetic Properties of Iron Doped TiO2 (Rutile): XPS Measurements and CPA Calculations

2014 ◽  
Vol 215 ◽  
pp. 28-34 ◽  
Author(s):  
Michael A. Korotin ◽  
Nikolay A. Skorikov ◽  
Ernst Z. Kurmaev ◽  
Dmitry A. Zatsepin ◽  
Seif O. Cholakh
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Valence Band ◽  
Coherent Potential Approximation ◽  
Photoelectron Spectra ◽  
Cation Substitution ◽  
Spectral Features ◽  
Potential Approximation ◽  
X Ray

X-ray photoelectron spectra of TiO2:Fe are measured. Electronic structure and magnetic properties of rutile doped by iron are calculated in frames of the coherent potential approximation. The main experimental spectral features of TiO2:Fe such as heterovalent cation substitution (Fe3+→Ti4+), decreasing of the band gap value and appearance of additional features at the bottom and top of X-ray photoelectron spectra of valence band in comparison with those for undoped TiO2 are described.

Electronic Structure of Nonstoichiometric LaMnO3-x Calculated in the Coherent Potential Approximation

2014 ◽  
Vol 215 ◽  
pp. 46-51
Author(s):  
Mikhail A. Korotin ◽  
Nikolay A. Skorikov ◽  
Vladimir I. Anisimov
Keyword(s):  
Electronic Structure ◽  
Oxygen Deficiency ◽  
Electronic Structure Calculations ◽  
Coherent Potential Approximation ◽  
Strongly Correlated ◽  
Potential Approximation ◽  
Strongly Correlated Materials ◽  
Structure Calculations

A method for electronic structure calculations of strongly correlated materials based on the coherent potential approximation is formulated and implemented. The evolution of the electronic structure of the LaMnO perovskite system in dependence on oxygen deficiency is studied.

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