The study of electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, and I) using density functional theory

2025/06/18 by Lakpa Tamang, Bibek Chettri, Tamang, L. D. +15
Engineering · Materials Science · #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications #Solid-state spectroscopy and crystallography

paper · pdf · doi:10.48550/arxiv.2506.15574

openalex publication_date 2025/06/18 · openalex created_date 2025/10/19 · openalex updated_date 2026/07/28

Abstract

In this work, we have performed a comprehensive study of dielectric materials NbOX2 (X=Cl, Br, and I) within the framework of density functional theory, incorporating both conventional and hybrid functionals.Our studies focus on the structure, electronic, elastic, and piezoelectric properties. Piezoelectricity is an innovative avenue to extract energy by manipulating the material's structures via mechanical stress. The use of non-lead-based material for piezoelectricity added an advantage of a greener approach. Among the investigated materials, bulk NbOI2 exhibits the highest piezoelectric response of 6.32 C/m², which is around 31% higher than NbOCl2, NbOBr2 and even lead zirconate titanate.

Citations

• Algorithms for Computer Algebra

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