First-principles study on the mechanism of high birefringence in alkali metal vanadates AV₃O₈ (A=Li, Na, K, Rb)

Acta Physica Sinica, Год журнала: 2025, Номер 74(10), С. 0 - 0

Опубликована: Янв. 1, 2025

Birefringence, as a fundamental parameter of optical crystals, plays vital role in numerous applications such phase modulation, light splitting, and polarization, making them key materials laser science technology. The significant birefringence vanadate polyhedra provides new approach for developing birefringent materials. In this study, first-principles calculations are used to investigate the band structures, density states (DOS), electron localization functions (ELF), four alkali metal crystals AV₃O₈ (A=Li, Na, K, Rb). computational results show that all have indirect gaps, with values 1.695, 1.898, 1.965, 1.984 eV LiV₃O₈, NaV₃O₈, KV₃O₈, RbV₃O₈, respectively. DOS analysis reveals near Fermi level, conduction minimum (CBM) these vanadates is predominantly occupied by outermost orbitals V atoms, while valence maximum (VBM) primarily contributed O-2p orbitals. also exhibit strong level. Combined HOMO-LUMO (Highest Occupied Molecular Orbital-Lowest Unoccupied Orbital) population analysis, bonding interactions mainly arise from hybridization between V-3p orbitals, indicating covalent V-O bonds. Through structure-property relationships, large attributed pronounced structural anisotropy, high anisotropy index responsive distribution, unique arrangement anionic groups, d-p orbital V-3d calculated at wavelength 1064 nm RbV₃O₈ 0.28, 0.30, 0.27,

Язык: Английский

Recent progress in structural design strategies of high-birefringence optical crystals

Coordination Chemistry Reviews, Год журнала: 2025, Номер 540, С. 216775 - 216775

Опубликована: Май 8, 2025

Язык: Английский

Assisting the Effective Design of an SBBO-Like Vanadium-Iodate Crystal with Mixed Metal Cations

Crystal Growth & Design, Год журнала: 2025, Номер unknown

Опубликована: Май 22, 2025

Язык: Английский