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ЖУРНАЛЫ // Письма в Журнал экспериментальной и теоретической физики // Архив

Письма в ЖЭТФ, 2016, том 104, выпуск 6, страницы 413–414 (Mi jetpl5068)

Эта публикация цитируется в 5 статьях

КОНДЕНСИРОВАННОЕ СОСТОЯНИЕ

Doping induced spin state transition in Li$_x$CoO$_2$ as studied by the GGA$+$DMFT calculations

A. O. Shorikovab, V. V. Gapontseva, S. V. Streltsovab, V. I. Anisimovab

a Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, Russia
b Ural Federal University, Yekaterinburg, Russia

Аннотация: The magnetic properties of Li$_x$CoO$_2$ for $x=0.94, 0.75, 0.66$, and $0.51$ are investigated within the method combining the generalized gradient approximation with dynamical mean field theory (GGA$+$DMFT). A delicate interplay between Hund's exchange energy and $t_{2g}-e_g$ crystal field splitting is found to be responsible for the high-spin to low-spin state transition for Co$^{4+}$ ions. The GGA$+$DMFT calculations show that the Co$^{4+}$ ions at a small doping level adopt the high-spin state, while delithiation leads to an increase in the crystal field splitting and low-spin state becomes preferable. The Co$^{3+}$ ions are found to stay in the low-spin configuration for any $x$ values.

Поступила в редакцию: 01.08.2016

Язык публикации: английский

DOI: 10.7868/S0370274X16180077


 Англоязычная версия: Journal of Experimental and Theoretical Physics Letters, 2016, 104:6, 398–402

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