Experimental and Theoretical Force Constants as Meaningful Indicator for Interatomic Bonding Characteristics and the Specific Case of Elemental Antimony.

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Tác giả: Christopher Benndorf, Richard Dronskowski, Hans H Falk, Jan Hempelmann, Sergiu Levcenko, Oliver Oeckler, Konrad Ritter, Claudia S Schnohr, Edmund Welter, Franziska Zahn

Ngôn ngữ: eng

Ký hiệu phân loại: 594.38 *Pulmonata

Thông tin xuất bản: Germany : Advanced materials (Deerfield Beach, Fla.) , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 189468

Stable Sb exhibits a rhombohedral structure, often referred to as distorted primitive cubic, with each Sb atom having three short and three longer first neighbor bonds. However, this crystal structure can also be interpreted as being layered, putting emphasis on only three short first neighbor bonds. Therefore, temperature-dependent extended X-ray absorption fine structure (EXAFS) spectroscopy is carried out at the Sb K-edge in order to obtain more detailed information on local structural and vibrational properties. Evaluation of the temperature-dependent bond lengths provides the temperature-dependent Peierls distortion while the temperature dependence of the variance of the interatomic distance distribution yields the EXAFS force constants. Ab initio density functional theory (DFT) calculations are used for determining projected force constants. Both EXAFS and DFT force constants are compared to those of other materials with different bonding characteristics, including two-center covalently bonded semiconductors, multicenter bonded IV-VI and V
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