Пожалуйста, используйте этот идентификатор, чтобы цитировать или ссылаться на этот ресурс:
http://elar.urfu.ru/handle/10995/117909
Название: | Importance of the many-body effects on the structural properties of the novel iron oxide Fe2O |
Авторы: | Shorikov, A. O. Streltsov, S. V. |
Дата публикации: | 2022 |
Библиографическое описание: | Shorikov A. O. Importance of the many-body effects on the structural properties of the novel iron oxide Fe2O / A. O. Shorikov, S. V. Streltsov // Physical Chemistry Chemical Physics. — 2022. — Vol. 24. — Iss. 20. — P. 12383-12388. |
Аннотация: | The importance of many-body effects on the electronic and magnetic properties and stability of different structural phases was studied in novel iron oxide Fe2O. It was found that while Hubbard repulsion hardly affects the electronic spectrum of this material (m*/m ≈ 1.2), it strongly changes its phase diagram, shifting critical pressures of structural transitions to much lower values. Moreover, the P3̄m1 structure previously obtained in the density functional theory (DFT) becomes energetically unstable if many-body effects are taken into consideration. It is shown that these changes are due to magnetic moment fluctuations in the DFT+DMFT (method which combines density functional theory and dynamical mean-field theory) approach, which strongly modify the phase diagram of Fe2O. © 2022 The Royal Society of Chemistry |
Ключевые слова: | DENSITY FUNCTIONAL THEORY HEMATITE MAGNETIC MOMENTS MEAN FIELD THEORY CRITICAL PRESSURES DENSITY-FUNCTIONAL-THEORY DYNAMICAL MEAN-FIELD THEORY ELECTRONIC AND MAGNETIC PROPERTIES ELECTRONIC SPECTRUM HUBBARD REPULSION MAGNETIC STABILITY MANY-BODY EFFECT STRUCTURAL PHASIS STRUCTURAL TRANSITIONS PHASE DIAGRAMS |
URI: | http://elar.urfu.ru/handle/10995/117909 |
Условия доступа: | info:eu-repo/semantics/openAccess |
Идентификатор SCOPUS: | 85131425563 |
Идентификатор WOS: | 000794324900001 |
Идентификатор PURE: | 30535543 |
DOI: | 10.1039/d2cp01089e |
Сведения о поддержке: | Russian Science Foundation, RSF: 19-72-30043; Ministry of Science and Higher Education of the Russian Federation The DFT+DMFT calculations were supported by the Russian Science Foundation (Project No. 19-72-30043). The calculations of the phase diagram were performed within project “Quantum” No. 122021000038-7 and contract 02.A03.21.0006 of the Russian Ministry of Science and High Education. |
Карточка проекта РНФ: | 19-72-30043 |
Располагается в коллекциях: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
Файлы этого ресурса:
Файл | Описание | Размер | Формат | |
---|---|---|---|---|
2-s2.0-85131425563.pdf | 302,48 kB | Adobe PDF | Просмотреть/Открыть |
Все ресурсы в архиве электронных ресурсов защищены авторским правом, все права сохранены.