Electronic and optical properties of β-Tb2(MoO4)3: DFT+U approach

Vlastnosti bazálního stavu β-Tb2 (MoO4) 3 jsou zkoumány za použití funkční hustoty teorie plus U-Hubbard Hamiltonian. Pro zjištění vlivu spin-polarizace na vlastnosti půdního stavu ortorombického β-Tb2 (MoO4) 3 jsme provedli výpočty spin-polarizace a spin-polarizovanou elektronickou strukturu pásma pro spin-up (↑) a spin-down (↓)The ground state properties of β-Tb2(MoO4)3 are investigated using the density functional theory plus U-Hubbard Hamiltonian. To ascertain the influence of the spin-polarization on the ground state properties of orthorhombic β-Tb2(MoO4)3, we have performed spin-polarization calculations and the spin-polarized electronic band structure for spin-up (↑) and spin-down (↓) are calculate