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

International Journal of Scientific Research in Computer Science Engineering and Information Technology 2026 Open access

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Authors: O.P. Soni, Kishor Kumar, Loveleena Singh, N. L. Heda
DOI: 10.32628/cseit2612328
Cited by: 1

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.

Fields of Study & Subjects

ZnO doping and properties X-ray Diffraction in Crystallography SAS software applications and methods

Publication details

Journal / source
International Journal of Scientific Research in Computer Science Engineering and Information Technology
Publisher
Technoscience Academy
Volume
12
Issue
3
Pages
124–133
Publication date
10 May 2026