Evolution of Electronic Spectrum and Magnetic Properties of the High-Temperature Cubic Phase La1−xSrxFeO3−δin Coherent Potential Approximation

2018 ◽  
Vol 255 (6) ◽  
pp. 1700442 ◽  
Author(s):  
Veronika M. Zainullina ◽  
Michael А. Korotin ◽  
Victor L. Kozhevnikov
Keyword(s):  
Magnetic Properties ◽  
High Temperature ◽  
Electronic Spectrum ◽  
Coherent Potential Approximation ◽  
Cubic Phase ◽  
Potential Approximation

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.

AN AUGMENTED SPACE-BASED CLUSTER COHERENT POTENTIAL APPROXIMATION: APPLICATION TO CuAu AND NiAl ALLOYS

2011 ◽  
Vol 25 (05) ◽  
pp. 735-745
Author(s):  
MOSHIOUR RAHAMAN ◽  
ABHIJIT MOOKERJEE
Keyword(s):  
Magnetic Properties ◽  
Tight Binding ◽  
Local Environment ◽  
Coherent Potential Approximation ◽  
Orbital Method ◽  
Potential Approximation ◽  
Augmented Space ◽  
Space Formalism ◽  
Random Alloys ◽  
Linear Muffin Tin Orbital

We use cluster generalization of the coherent potential approximation in the tight-binding linear muffin-tin orbital method to account for the effect of the local environment on electronic and magnetic properties of substitutional random alloys. This theory combines the augmented space formalism and conventional tight-binding linear muffin-tin orbital methods. In particular, we shall apply the technique to the bcc-based NiAl and fcc-based CuAu alloys and also compare with other approaches.

A Tight-Binding Hamiltonian for the High-Temperature Superconductor YBa2Cu3O7

1988 ◽  
Vol 141 ◽  
Author(s):  
M.J. DeWeert ◽  
D.A. Papaconstantopoulos ◽  
W.E. Pickett
Keyword(s):  
Electronic Structure ◽  
High Temperature ◽  
Band Structure ◽  
Potential Application ◽  
Oxygen Vacancies ◽  
High Temperature Superconductor ◽  
Tight Binding ◽  
Coherent Potential Approximation ◽  
Potential Approximation

AbstractWe present a highly accurate tight-binding parametrization of the LAPW band structure of the high-temperature superconductor YBa2Cu3O7, discuss the methodology used in obtaining this fit, and its potential application to a Tight-Binding Coherent-Potential Approximation (TB-CPA) calculation of the effects of oxygen vacancies on the electronic structure.

MAGNETIC PROPERTIES OF PSEUDO-BINARY Mn1−xFexSn2 ALLOYS

1993 ◽  
Vol 07 (01n03) ◽  
pp. 867-870 ◽  
Author(s):  
H. SHIRAISHI ◽  
T. HORI ◽  
Y. YAMAGUCHI ◽  
S. FUNAHASHI ◽  
K. KANEMATSU
Keyword(s):  
Field Theory ◽  
Phase Diagram ◽  
Magnetic Properties ◽  
Magnetic Susceptibility ◽  
High Temperature ◽  
Magnetic Structure ◽  
Magnetic Phase ◽  
Magnetic Phase Diagram ◽  
Molecular Field ◽  
Magnetic Phases

The magnetic susceptibility measurements have been made on antiferromagnetic compounds Mn1–xFexSn2 and the magnetic phase diagram was illustrated. The high temperature magnetic phases I and III, major phases, were analyzed on the basis of molecular field theory and explained the change of magnetic structure I⇌III occured at x≈0.8.

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