Authors: Zahid Ullah*, Muhammad Amir khan*, Sabahat Gul, & Mohammad Noman
Published Date: November 25, 2025
Cite: Z. Ullah, M. A. Khan, S. Gul, and M. Noman, “Comparative First-Principles Spin-Polarized DFT Study of Structural, Electronic, and Bonding Properties of KRTe₂ (R = Al, In) Using WIEN2k and CASTEP: Insights into Band Gap Nature, Ionic-Covalent Bonding, and Spin-Orbit Coupling Effects,” Crystal Journal of Materials Science & Engineering, vol. 1, no. 1, pp. 1–8, 2025.
Abstract
Comparative first-principles spin-polarized DFT analysis of the structural, electrical, and bonding characteristics of KInTe₂ and KAlTe₂ is presented in this work. We investigate the direct and indirect band gap characteristics of these materials using the computer codes WIEN2k and CESTEP. Their potential for optoelectronic applications is shown by the alignment of their valence band maximum (VBM) and conduction band minimum (CBM) at the Γ point. An ionic-covalent interaction is revealed by the bonding study, with aluminum/indium-tellurium compounds showing strong covalent properties and potassium-tellurium bonds mostly being ionic. Additionally, the study takes into account spin-orbit coupling (SOC) effects, especially in KInTe₂, where heavier elements like tellurium and indium cause considerable SOC, which results in greater electronic anisotropy and dramatic band splitting. The findings imply the materials' suitability for spintronic and photovoltaic applications and emphasize the significance of SOC in altering the materials' electrical behavior. Their technical value is further increased by the doping that allows their electrical properties to be tuned.
Keywords
Bonding Nature, Structural, Bandgap, DFT, WIEN2k, CASTEP
