Theoretical investigation of electronic and magnetic properties in low-dimensional spin \(\frac{1}{2}\) compounds: \(\hbox {CuInO}(\hbox {XO}_{4})\) (X = P, V)

Abstract

This paper presents a comparative study of low-dimensional spin \(\frac{1}{2}\) compounds, CuInO\((\hbox {PO}_{4})\) and CuInO\((\hbox {VO}_{4})\), utilizing first-principles density functional theory within the generalized gradient approximation for exchange-correlation functionals. The primary objective is to investigate the electronic and magnetic properties of these compounds, emphasizing the superexchange interactions between the magnetic ions and deriving the underlying spin models. The dominant magnetic interaction J1 = 9.89 meV which is antiferromagnetic for CuInO\((\hbox {PO}_{4})\) whereas J1 = 22.8 meV and J2 = 7.7 meV which are also antiferromagnetic in nature for CuInO\((\hbox {VO}_{4})\). This analysis reveals distinct magnetic structures i.e CuInO\((\hbox {PO}_{4})\) features an interacting spin \(\frac{1}{2}\) antiferromagnetic chain, while CuInO\((\hbox {VO}_{4})\) exhibits an interacting spin \(\frac{1}{2}\) antiferromagnetic tetramer. The magnetic behavior of both materials is primarily governed by dominant antiferromagnetic interactions J1 though the presence of sizable interactions J2 and J4 in the CuInO\((\hbox {VO}_{4})\) compound make the difference in the magnetic structure. The obtained results contribute to a deeper understanding of these materials’ microscopic properties.