The conduction band of the lanthanide doped chromium disulfides CuCr0.99Ln0.01S2 (Ln=La, Ce, Gd): XANES investigations

The conduction band of the lanthanide doped chromium disulfides CuCr0.99Ln0.01S2 (Ln=La, Ce, Gd): XANES investigations Научная публикация

Журнал

AIP Conference Proceedings
ISSN: 0094-243X , E-ISSN: 1551-7616

Вых. Данные

Год: 2020, Том: 2299, Номер: 1, Номер статьи : 080004, Страниц : 11 DOI: 10.1063/5.0030414

Ключевые слова

Density functional theory, Doping, Electronic band structure, Finite difference methods, Transition metals

Авторы

Korotaev E.V. ¹ , Syrokvashin M.M. ¹ , Filatova I.Yu. ¹ , Trubina S.V. ¹ , Nikolenko A.D. ² , Ivlyushkin D.V. ² , Zavertkin P.S. ² , Kriventsov V.V. ^2,3

Организации

1	Nikolaev Institute of Inorganic Chemistry SB RAS, 3 Acad. Lavrentiev Ave., 630090, Novosibirsk, Russia
2	Budker Institute of Nuclear Physics SB RAS, 11 Acad. Lavrentiev Ave., 630090, Novosibirsk, Russia
3	Boreskov Institute of Catalysis SB RAS, 5 Acad. Lavrentiev Ave., 630090, Novosibirsk, Russia

The comprehensive experimental and theoretical study of the cation-substituted disulfides CuCr0.99Ln0.01S2 (Ln=La, Ce, Gd) XANES spectra was carried out. The cationic substitution with lanthanide atoms affect to the conduction band structure was studied using the finite difference method, DFT calculations of conduction band structure and the experimental spectra interpretation. The conduction band bottom of CuCrS2 is formed mainly with the contribution of the mixed copper s-, p- and d-states, chromium d-states and sulfur p-states. After the cationic substitution the unoccupied lanthanide f-states localize near the conduction band bottom area replacing the chromium d-states. The unoccupied copper, chromium and sulfur states distribution character is preserved after cationic substitution. In the case of solid solutions CuCr1-xLaxS2 the lanthanum f−states main contribution is shifted into the high energy area from the conduction band bottom.

Korotaev E.V. , Syrokvashin M.M. , Filatova I.Y. , Trubina S.V. , Nikolenko A.D. , Ivlyushkin D.V. , Zavertkin P.S. , Kriventsov V.V.
The conduction band of the lanthanide doped chromium disulfides CuCr0.99Ln0.01S2 (Ln=La, Ce, Gd): XANES investigations
AIP Conference Proceedings. 2020. V.2299. N1. 080004 :1-11. DOI: 10.1063/5.0030414 Scopus РИНЦ OpenAlex

Scopus:	2-s2.0-85096473156
РИНЦ:	45134091
OpenAlex:	W3100927592

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Scopus	8
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