Research output: Contribution to journal › Article › peer-review
Electronic structure studies of bismuth compounds using high energy resolution X-ray spectroscopy and ab initio calculations. / Мистонов, Александр Андреевич; Чумаков, Андрей; Ермаков, Роман; Исхакова, Людмила; Захарова, Анна Владимировна; Чумакова, Александра; Квашнина, Кристина.
In: Journal of Alloys and Compounds, Vol. 753, No. 753, 15.07.2018, p. 646-654.Research output: Contribution to journal › Article › peer-review
}
TY - JOUR
T1 - Electronic structure studies of bismuth compounds using high energy resolution X-ray spectroscopy and ab initio calculations
AU - Мистонов, Александр Андреевич
AU - Чумаков, Андрей
AU - Ермаков, Роман
AU - Исхакова, Людмила
AU - Захарова, Анна Владимировна
AU - Чумакова, Александра
AU - Квашнина, Кристина
PY - 2018/7/15
Y1 - 2018/7/15
N2 - Bismuth-based compounds are widely used as superconductors, catalysts and materials for optical devices. Their properties, and the possibility of controlling these properties, are determined by their electronic structure and the local environment of the Bi-centres. Although X-ray spectroscopy is a powerful method for revealing crystal and electronic structure, the results obtained so far have been limited by the energy resolution of the experimental data. Here, for the first time, we report X-ray absorption near edge structure (XANES) data, recorded in high energy resolution fluorescence detection (HERFD) mode at the Bi L III and L I edges for a number of bismuth compounds. Experimental data are analysed using ab initio calculations based on a finite difference method (FDMNES) code, for metallic Bi, Bi 2O 3, BiPO 4, Bi 4(GeO 4) 3 and NaBiO 3 compounds. It was observed that both the oxidation state and the length of the Bi-ligand bonds determine the exact position of the absorption edge, and this is in good agreement with other studies. Additionally, due to the high energy resolution, spectral features corresponding to strong Bi p-d orbital mixing were resolved. The results obtained here can be used as input for further investigations of the electronic structure of bismuth compounds in different chemical states.
AB - Bismuth-based compounds are widely used as superconductors, catalysts and materials for optical devices. Their properties, and the possibility of controlling these properties, are determined by their electronic structure and the local environment of the Bi-centres. Although X-ray spectroscopy is a powerful method for revealing crystal and electronic structure, the results obtained so far have been limited by the energy resolution of the experimental data. Here, for the first time, we report X-ray absorption near edge structure (XANES) data, recorded in high energy resolution fluorescence detection (HERFD) mode at the Bi L III and L I edges for a number of bismuth compounds. Experimental data are analysed using ab initio calculations based on a finite difference method (FDMNES) code, for metallic Bi, Bi 2O 3, BiPO 4, Bi 4(GeO 4) 3 and NaBiO 3 compounds. It was observed that both the oxidation state and the length of the Bi-ligand bonds determine the exact position of the absorption edge, and this is in good agreement with other studies. Additionally, due to the high energy resolution, spectral features corresponding to strong Bi p-d orbital mixing were resolved. The results obtained here can be used as input for further investigations of the electronic structure of bismuth compounds in different chemical states.
KW - Bismuth compounds
KW - Electronic structure
KW - FDMNES
KW - HERFD
KW - XAS
UR - http://www.scopus.com/inward/record.url?scp=85046458701&partnerID=8YFLogxK
U2 - 10.1016/j.jallcom.2018.04.190
DO - 10.1016/j.jallcom.2018.04.190
M3 - Article
VL - 753
SP - 646
EP - 654
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
SN - 0925-8388
IS - 753
ER -
ID: 26452800