The structure, electronic and magnetic properties have been investigated by the first-principles calculations for paramagnetic, ferromagnetic and antiferromagnetic Cu3TeO6 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 Cu3TeO6 keep a stable cubic structure. The electronic calculations show that paramagnetic and ferromagnetic Cu3TeO6 are metallic, and antiferromagnetic Cu3TeO6 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 Cu3TeO6, 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 Cu3TeO6.
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 .
Using density functional theory calculations, the structural, electronic, and absorption properties of the promising nitrogen‐rich energetic compound bis‐triaminoguanidinium azotetrazolate (TAGzT) under hydrostatic compression of 0–50 GPa are investigated. The results show that TAGzT has a structural transition at the pressure of 29.4 GPa. The results also show that the compressibility of TAGzT is anisotropic, and its structure is much stiffer in the b direction. Analysis of electronic properties shows that TAGzT transforms into a metallic system at 29.4 GPa due to the structural transition, where TAGzT becomes more sensitive under the pressure compression. The absorption spectra indicate that TAGzT has higher transparency in the infrared region and high optical activity in UV light, and its optical activity increases as pressure increases. This study may provide useful information for understanding how TAGzT behaves under high pressure.
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