Experiment and density functional theory analyses of GdTaO4 single crystal. (May 2018)

• Record Type: Journal Article
• Authors: Ding, Shoujun; Kinross, Ashlie; Wang, Xiaofei; Yang, Huajun; Zhang, Qingli; Liu, Wenpeng; Sun, Dunlu
• Is Part Of: Solid state communications. Volume 273(2018)
• Page Start: 5
• Page End: 10
• Publication Date: 2018-05
• Subjects: A. GdTaO4 -- B. Czochralski method -- E. Density function theory -- D. Optical properties; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2018.02.002
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: GdTaO4 is a type of excellent materials that can be used as scintillation, laser matrix as well as self-activated phosphor has generated significant interest. Whereas its band structure, electronic structure and optical properties are still need elucidation. To solve this intriguing problem, high-quality GdTaO4 single crystal (M-type) was grown successfully using Czochralski method. Its structure as well as optical properties was determined in experiment. Moreover, a systematic theoretical calculation based on the density function theory methods were performed on M-type and M′-type GdTaO4 and their band structure, density of state as well as optical properties were obtained. Combine with the performed experiment results, the calculated results were proved with high reliability. Hence, the calculated results obtained in this work could provide a deep understanding of GdTaO4 material, which also useful for the further investigation on GdTaO4 material. Highlights: High-quality GdTaO4 single crystal was grown successfully using Cz method. Its structure and optical properties was investigated in experiment. First principle calculation was performed on it for the first time. The calculated and experiment results are in good agreement.