Light-induced coloration and transformation process in YAlO3 crystal

Chen, Jianyu; Zhao, Guangjun; Dong, Qin; Ding, Yan

doi:10.1016/j.jallcom.2010.07.063

Cited by 7 publications

(1 citation statement)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For instance, orthorhombic YAP crystals doped with rare-earth ions are potential candidates of better laser materials than Y 3 Al 5 O 12 (YAG) crystal and sparklers for radiation detection, as well as other applications [9][10][11][12]; cubic YAP crystals with perovskite structure are used for preparing transparent ceramics thin film with better transparency in a wide spectral range, high heat conductivity and hardness [1,13], also used as electrolyte for solid oxide fuel cells [2]. Many groups reported their research works and presented significant information about electronic structures [8,10,14], electrical conductivity [2,15], absorption spectra [3,[16][17][18], color centers [5,16,17], energy transfer [18,19], luminescence [5,6,[19][20][21], electron paramagnetic resonance [22], thermal diffusivity [7]. etc.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on Structure and Stability of YAP Crystal

Song

Liu

Wang

et al. 2011

AMR

View full text Add to dashboard Cite

The geometry optimization, formation energy, Mulliken populations, and density of states of YAP (YAlO3) crystal are studied by using first-principles method based on density functional theory. The optimal lattice parameters of YAP crystal are in good accordance with experimental results reported. The calculated formation energy (-3.73eV) indicates the excellent structural stability of YAP crystal. The obtained Mulliken charge populations of O, Al and Y atoms and their deviations from the formal ones, as well as overlap populations show YAP crystal is a mixed bond material with stronger ionic and weaker covalent bonds, which is attributed to the hybridization of atomic orbitals. The comprehensive effect of various interactions in the system makes YAP crystal more stable.

show abstract