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Importance of full Coulomb interactions for understanding the electronic structure of delta-Puстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 12 ноября 2012 г.
- Авторы: Gorelov E., Kolorenc J., Wehling T., Hafermann H., Shick A.B., Rubtsov A.N., Landa A., McMahan A.K., Anisimov V.I., Katsnelson M.I., Lichtenstein A.I.
- Журнал: Physical Review B
- Том: 82
- Номер: 8
- Год издания: 2010
- Издательство: American Physical Society
- Местоположение издательства: United States
- DOI: 10.1103/PhysRevB.82.085117
- Аннотация: Understanding the electronic structure of materials containing elements from the end of the periodic table represents a challenge due to a complex interplay of a number of physical phenomena occurring in these systems. In the plutonium metal, a fraction of the valence electrons is at the turning point between joining the conduction cloud, which occupies the whole crystal, and staying bound to a particular atom. This delicate boundary can be probed by photoemission experiments. Here we employ a very accurate computational method-the quantum Monte Carlo simulations-to describe the electronic states in the material achieving previously inaccessible resolution. We show that in order to successfully analyze the experimental photoemission spectra, it is essential to include the complete form of the electron-electron interaction into the Schrodinger equation, otherwise the spectral features near the Fermi level are not correctly reproduced.
- Добавил в систему: Рубцов Алексей Николаевич