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.

The Spin-Disorder Resistivity: The Disordered Local Moment Approach

2019 ◽  
Vol 289 ◽  
pp. 185-191
Author(s):  
J. Kudrnovsky ◽  
Vaclav Drchal ◽  
Ilja Turek ◽  
David Wagenknecht ◽  
Sergii Khmelevskyi
Keyword(s):  
Moment Method ◽  
Heusler Alloys ◽  
Tight Binding ◽  
Local Moment ◽  
Orbital Method ◽  
Spin Moment ◽  
Potential Approximation ◽  
Spin Disorder ◽  
Moment Approach ◽  
Ni And Its Alloys

The spin-disorder resistivity (SDR) of a broad range of magneticmaterials, both ordered and disordered, is reviewed.We identify the SDR at the critical temperature with the residualresistivity of the corresponding system evaluated in the frameworkof the disordered local moment (DLM) model.The underlying electronic structure is determined in the frameworkof the tight-binding linear muffin-tin orbital method which employsthe coherent potential approximation to describe the DLM stateand chemical disorder.The DLM fixed-spin moment method is used in the case when the DLMmoment collapses.The Kubo-Greenwood approach is employed to estimate the resistivityof the DLM state.Formalism is applied to Fe and Ni and its alloys, Heusler alloys,and ordered ferromagnetic and antiferromagnetic alloys.Finally, the SDR of the Earth's core will be studied using thesame formalism.Calculations are compared with available experimental data.

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.

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