Electronic Properties of Zn0.25Cr0.75O using LCAO Computations and Compton Profile Measurements

O. P. Soni, Kishor Kumar, Loveleena Singh and N. L. Heda

International Journal of Scientific Research in Computer Science, Engineering and Information Technology, 2026, vol. 12, issue 3, 124-133

Abstract: Pure and hybrid density functional theory (DFT) within linear combinations of atomic orbitals (LCAO) have been deployed to explore different electronic properties of Cr doped ZnO (Zn0.25Cr0.75O). Mulliken populations analysis indicates the ionic character dominancy in the present dilute magnetic semiconductor (DMS). The hybrid DFT (WC1LYP and HSE06) based electronic energy bands and density of states have reported the semiconducting nature of the DMS material. In addition, the measured Compton profile (CP) using 59.54 keV x-rays have proven HSE06 (HF+DFT) as a better approximation for Zn0.25Cr0.75O.

Keywords: Compton scattering; LCAO; Electronic structure; Density functional theory; Dilute magnetic semiconductor (search for similar items in EconPapers)
Date: 2026
Note: Article URL: https://ijsrcseit.com/home/article/view/CSEIT2612328
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Persistent link: https://EconPapers.repec.org/RePEc:jbh:ijsrcs:v12:y2026:i3:id:1998

DOI: 10.32628/CSEIT2612328

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