First-principles calculations of effects of pressure on paramagnetic, ferromagnetic, and antiferromagnetic spin-web Cu3TeO6

Abstract

The structure, electronic and magnetic properties have been investigated by the rst-principles calculations for paramagnetic, ferromagnetic and antiferromagnetic Cu 3 TeO 6 under pressure from 0 to 100 GPa. The calculated lattice parameters at 0 GPa are in excellent agreement with the available calculated and experimental values. With increasing pressure, the lattice parameters and volume decrease, but Cu 3 TeO 6 keep a stable cubic structure. The electronic calculations show that paramagnetic and ferromagnetic Cu 3 TeO 6 are metallic, and antiferromagnetic Cu 3 TeO 6 has the non-metallic nature with a direct band gap which decreases with the increasing pressure. Under the pressure, their non-locality of density of states enhances and the electrons becomes more active. Moreover, for antiferromagnetic Cu 3 TeO 6, the spin moments of Cu atoms are affected obviously by pressures, and Te atoms show nonmagnetic performance. The total magnetic moment which is mainly contributed by Cu, reaches the maximum at 20 GPa, and decreases with the increasing pressure. The knowledge of these properties will provide reference and guidance for the subsequent study of Cu 3 TeO 6 .

Charge Storage Performance of Cubic Cu3TeO6 Nanoparticles for Supercapattery Application

“…The visualization of the Rietveld refined structure of Cu 3 TeO 6 is given in the inset of Figure . The formation of Cu 3 TeO 6 nanoparticle has been ensured with a crystal structure having a three-dimensional (3D) network grown from covalently bonded Cu and Te polyhedrons sharing oxygen atoms …”

“…Their study revealed that Cu 3 TeO 6 nanostructures have a Curie temperature below 64 K, indicating its antiferromagnetic behavior . Du et al investigated the pressure effect on the magnetic and electrical properties of antiferromagnetic spin-web Cu 3 TeO 6 using density functional theory . Despite many applications, Cu 3 TeO 6 has yet to be thoroughly investigated as a potential material for charge storage applications.…”