YAl(BO)的结构、电子和振动性质

Structural, Electronic and Vibrational Properties of YAl(BO).

作者信息

Oreshonkov Aleksandr S, Roginskii Evgenii M, Shestakov Nikolai P, Gudim Irina A, Temerov Vladislav L, Nemtsev Ivan V, Molokeev Maxim S, Adichtchev Sergey V, Pugachev Alexey M, Denisenko Yuriy G

机构信息

Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia.

School of Engineering and Construction, Siberian Federal University, Krasnoyarsk 660041, Russia.

出版信息

Materials (Basel). 2020 Jan 23;13(3):545. doi: 10.3390/ma13030545.

DOI:10.3390/ma13030545

PMID:31979242

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7040588/

Abstract

The crystal structure of YAl(BO) is obtained by Rietveld refinement analysis in the present study. The dynamical properties are studied both theoretically and experimentally. The experimental Raman and Infrared spectra are interpreted using the results of calculations within density functional theory. The phonon band gap in the Infrared spectrum is observed in both trigonal and hypothetical monoclinic structures of YAl(BO). The electronic band structure is studied theoretically, and the value of the band gap is obtained. It was found that the YAl(BO) is an indirect band gap dielectric material.

摘要

在本研究中，通过Rietveld精修分析获得了YAl(BO)的晶体结构。从理论和实验两方面研究了其动力学性质。利用密度泛函理论的计算结果对实验拉曼光谱和红外光谱进行了解释。在YAl(BO)的三角结构和假设的单斜结构中均观察到红外光谱中的声子带隙。从理论上研究了电子能带结构，并获得了带隙值。发现YAl(BO)是一种间接带隙介电材料。