Structural, elastic and electronic properties of CeVO4 via first-principles calculations

The structural, elastic, magnetic, and electronic properties of the tetragonal zircon-type CeVO4 are investigated with first-principles method. We use the local density approximation (LDA), generalized gradient approximation (GGA), LDA + U, and GGA + U methods to find the most stable structure of the zircon-type CeVO4. By employing pure density functional theory (DFT), we obtain a ferromagnetic (FM) metallic ground state, which is in disagreement with experiments; While LDA + U (U = 6 eV) can give an antiferromagnetic (AFM) insulating ground state for CeVO4, according well with the experimental finding. For the AFM CeVO4, LDA + U calculation gives a band gap of 2.957 eV and a magnetic moment of 1.03 μB per Ce atom, which are in good accordance with the experimental results. In addition, the elasticity-related properties, such as the elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and Debye temperature, are also systematically investigated. The calculated bulk modulus of CeVO4 is 100.6 GPa, which agrees with the experimental result of 112 GPa. The partial density of states (PDOS) and Mulliken populations are also analyzed.