TY - JOUR
T1 - First-principles calculations of effects of pressure on paramagnetic, ferromagnetic, and antiferromagnetic spin-web Cu3TeO6
AU - Du, Yi Hua
AU - Zeng, Wei
AU - Tang, Bin
AU - Zhong, Mi
AU - Liu, Qi Jun
AU - Liu, Fu Sheng
AU - Ma, Xiao Juan
N1 - Publisher Copyright:
© 2021, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
PY - 2021/5
Y1 - 2021/5
N2 - 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 keeps a stable cubic structure. The electronic calculations show that paramagnetic and ferromagnetic Cu3TeO6 are metallic, and antiferromagnetic Cu3TeO6 is non-metallic 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 become 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.
AB - 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 keeps a stable cubic structure. The electronic calculations show that paramagnetic and ferromagnetic Cu3TeO6 are metallic, and antiferromagnetic Cu3TeO6 is non-metallic 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 become 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.
KW - Electronic structures
KW - First-principles calculations
KW - Magnetic properties
KW - Pressure effects
UR - http://www.scopus.com/inward/record.url?scp=85104662513&partnerID=8YFLogxK
U2 - 10.1007/s00894-021-04747-8
DO - 10.1007/s00894-021-04747-8
M3 - 文章
C2 - 33884502
AN - SCOPUS:85104662513
SN - 1610-2940
VL - 27
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
IS - 5
M1 - 129
ER -