Electronic Structure of Copper Antimony Using Compton Scattering Technique Sameen Fadel Mohammed | Mohamad AbdulKareem Ahmed | Abdulhadi Mirdan Ghaleb

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Baghdad Science Journal

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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Journal BS. Electronic Structure of Copper Antimony Using Compton Scattering Technique. BSJ [Internet]. 30Dec.2018 [cited 5Aug.2020];13(1):0167. Available from: http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2937
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