Electronic Structure of Copper Antimony Using Compton Scattering Technique

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ID: 101654
2018
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Abstract
In this paper we present the first ever measured experimental electron momentum density of Cu2Sb at an intermediate resolution (0.6 a.u.) using 59.54 keV 241Am Compton spectrometer. The measurements are compared with the theoretical Compton profiles using density function theory (DFT) within a linear combination of an atomic orbitals (LCAO) method. In DFT calculation, Perdew-Burke-Ernzerhof (PBE) scheme is employed to treat correlation whereas exchange is included by following the Becke scheme. It is seen that various approximations within LCAO-DFT show relatively better agreement with the experimental Compton data. Ionic model calculations for a number of configurations (Cu+x/2)2(Sb-x) (0.0≤x≤2.0) are also performed utilizing free atom profiles, the ionic model suggests transfer of 2.0 electrons per Cu atom from 4s state to 5p state of Sb.
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journal2018electronicbaghdad Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Journal, Baghdad Science;
Journal baghdad science journal
Year 2018
DOI
DOI not found
URL
http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2937
Keywords
Medicine Mechanical engineering and machinery Science physics nuclear and particle physics. atomic energy. radioactivity

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