Spin state transition in the active center of the hemoglobin molecule: DFT + DMFT study

An ab initio study of electronic and spin configurations of the iron ion in the active center of the human hemoglobin molecule is presented. With a combination of the Density Functional Theory (DFT) method and the Dynamical Mean Field Theory (DMFT) approach, the spin state transition description in...

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Bibliographic Details
Published inJETP letters Vol. 103; no. 10; pp. 658 - 662
Main Authors Novoselov, D., Korotin, Dm. M., Anisimov, V. I.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.05.2016
Subjects
Atomic
Biological and Medical Physics
Biophysics
Molecular
Optical and Plasma Physics
Particle and Nuclear Physics
Physics
Physics and Astronomy
Quantum Information Technology
Solid State Physics
Spintronics
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Summary:An ab initio study of electronic and spin configurations of the iron ion in the active center of the human hemoglobin molecule is presented. With a combination of the Density Functional Theory (DFT) method and the Dynamical Mean Field Theory (DMFT) approach, the spin state transition description in the iron ion during the oxidation process is significantly improved in comparison with previous attempts. It was found that the origin of the iron ion local moment behavior both for the high-spin and for the low-spin states in the hemoglobin molecule is caused by the presence of a mixture of several atomic states with comparable statistical probability.
ISSN:0021-3640
1090-6487
DOI:10.1134/S002136401610009X