First-principles calculations of structural, electronic, magnetic, elastic and optical properties of tetragonal zircon-type CeVO4

Abstract

We have performed comprehensive first-principle calculations to investigate the structural, electronic, magnetic, elastic and optical properties of the tetragonal zircon-type CeVO4. The local density approximation plus U (LDA+U) and generalized gradient approximation plus U (GGA+U) methods are used to interpret the strong Coulomb repulsion among the localized Ce 4f electrons. Without the effective U parameters, the obtained ground state of the ferromagnetic (FM) metal is not consistent with the experimental result. However, we can get the antiferromagnetic (AFM2: the magnetic ground state) insulating ground state for CeVO4 by LDA+U and GGA+U. It reveals that the result is in agreement with the experiment. For AFM2 CeVO4, the dependence of properties on the U parameters has been studied in detail. The effect of spin–orbit coupling (SOC) has also been investigated in detail. The demonstrated properties include volume, lattice parameters, bandgap, the density of states (DOS) and spin magnetic moment of Ce atom. With the Hubbard U parameter around 6 eV, the lattice parameters (a=7.396 Å, V=351.82 Å3, c/a=0.874), bulk modulus B0 (121 GPa), insulating gap (2.157 eV) and magnetic moment (0.97 [Formula: see text] per Ce atom) are consistent with the experiments and other theoretical results. Besides, the elasticity-related properties and optical properties have also been calculated for U=0,2,4 and 6 eV.