First-principles calculation of rare earth elements (Eu, Yb)-doped ZnV2O4. Issue 1 (10th September 2022)

• Record Type: Journal Article
• Authors: Liu, Xingwang; Luo, Jiaolian; Yang, Anqi
• Is Part Of: Ferroelectrics. Volume 597:Issue 1(2022)
• Page Start: 119
• Page End: 129
• Publication Date: 2022-09-10
• Subjects: First principles -- rare earth elements -- doping -- electronic structure -- optical properties; Ferroelectricity -- Periodicals; Ferroelectric crystals -- Periodicals; 537
• DOI: 10.1080/00150193.2022.2092008
• Languages: English
• ISSNs: 0015-0193

Abstract

Abstract: For ZnV2 O4 with cubic spinel structure, based on the first-prin-ciple plane-wave pseudopotential method of density functional theory, the crystal structures, electronic structures and optical properties of rare elements Eu, Yb single-doped and co-doped ZnV2 O4 were calculated and analyzed. The results show that the lattice constant of ZnV2 O4 increases slightly after doping, the band gap width increases after single-doping of Eu or Yb, and decreases after co-doping, the density of states near the Fermi level increases and the electron localization increases. After doping, The absorption coefficient increases and the utilization of light increases in visible region. This provides theoretical basis for the practical application of ZnV2 O4 in visible light region.