Structural and Mossbauer study of (Sb0.70Te0.30)100-xSnx alloys with x=0, 2.5, 5.0 and 7.5

JOURNAL OF ALLOYS AND COMPOUNDS

卷:795

Article

Rocca, J. A.^1,2  Bilovol, V^1,2  Errandonea, D.³  Rebaza, A. V. Gil^4,5  Mudarra Navarro, A. M.^4,5  Medina Chanduvi, H. H.^4,5  Errico, L. A.^4,5,6  Arcondo, B.^1,2  Fontana, M.^1,2  Cuellar Rodriguez, O.^1,2  Urena, M. A.^1,2 

[1] Univ Buenos Aires, Fac Ingn, Lab Solidos Amorfos, Av Paseo Colon 850,C1063ACV, Buenos Aires, DF, Argentina

[2] Univ Buenos Aires, Inst Tecnol & Ciencias Ingn Hilario Fernandez Lon, CONICET, Av Paseo Colon 850,C1063ACV, Buenos Aires, DF, Argentina

[3] Univ Valencia, Inst Univ Ciencia Mat, Dept Fis Aplicada, C Doctor Moliner 50, E-46100 Valencia, Spain

[4] Univ Nacl La Plata, CCT La Plata, CONICET, IFLP,Fac Ciencias Exactas, CC 67, RA-1900 La Plata, Buenos Aires, Argentina

[5] Univ Nacl La Plata, CCT La Plata, CONICET, Dept Fis,Fac Ciencias Exactas, CC 67, RA-1900 La Plata, Buenos Aires, Argentina

[6] Univ Nacl Noroeste Prov Buenos Aires UNNOBA, Monteagudo 2772, RA-2700 Buenos Aires, DF, Argentina

关键词: Chalcogenide alloys;    Crystalline structure;    Sn-119 Mossbauer spectroscopy;    DFT;   

DOI  :  10.1016/j.jallcom.2019.04.214

来源: Elsevier

【 摘 要 】

Sb0.70Te0.30)(100-x)Sn-x alloys (with x = 0, 2.5, 5.0 and 7.5 at. %) have been synthesized and characterized in order to determine the crystalline structure and properties of materials obtained upon solidification and to extract information about the location of the Sn atom in the Sb-Te matrix. Powder X-ray diffraction (XRD) has been used to determine the crystalline structure, whereas Mossbauer spectroscopy has been utilized to determine the localization and the local structure of the Sn atom in the Sb-Te matrix through the hyperfine interactions of the Sn-119 probe with its environment. We found that Sb70Te30 crystallizes in a trigonal structure belonging to P-3m1 space group, while the doping with Sn leads to structural distortions of the unit cell that can be described, for all the Sn concentrations, with the C2/m space group. The hyperfine parameters indicate that tin behaves as Sn(II) and has a slightly distorted environment. Finally, in order to extract all the information that the experimental results contain and to determine the preferential site occupied by the Sn impurities in the Sb-Te matrix, we have performed ab initio calculations within the framework of the Density Functional Theory. The theoretical results enable us to determine the structural and electronic ground state of (Sb0.70Te0.30)(100)Sn--x(x) compounds and to confirm that Sn atoms substitute Sb atoms in the Sb-Te host. (C) 2019 Published by Elsevier B.V.

【 授权许可】

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