A Compton scattering study of refractory niobium diborides

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• 作者：K.C. Bhamu ; B.L. Ahuja ; ^{blahuja@yahoo.com}
• 关键词：Compton scattering ; Band structure calculations ; Transition metal compounds
• 刊名：Applied Radiation and Isotopes
• 出版年：2012
• 期刊代码：6_09698043
• 类别：ce
• 出版时间：June, 2012
• 卷：70
• 期：6
• 页码：942-945
• 文件大小：517 K

摘要

Isotropic Compton profile of NbB₂ using 20 Ci ¹³⁷Cs Compton spectrometer is compared with our theoretical profiles obtained from the density functional theory (DFT) within the first and the second order generalized gradient approximation (GGA) and the hybridization of Hartree-Fock and DFT. A good agreement between GGA based profiles and the experiment validates the applicability of second order GGA in momentum densities. Energy bands, density of states and real space analysis of the experimental profile show metallic character of NbB₂.