Open AccessOptical properties of BaTiO3 and its volume effects
Author(s) -
Zhi-Zheng Sun,
Wei Xun,
Jiayong Zhang,
Chuan-Yang Liu,
Jialin Zhong,
YinZhong Wu
Publication year - 2019
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.68.20182087
Subject(s) - volume (thermodynamics) , excited state , materials science , atom (system on chip) , volume expansion , blueshift , electron , red shift , absorption (acoustics) , condensed matter physics , atomic physics , molecular physics , photoluminescence , physics , thermodynamics , composite material , optoelectronics , quantum mechanics , medicine , galaxy , computer science , embedded system
BaTiO 3 (BTO) is a typical studying object both in ferroelectrics and in material science. By the GW method, optical property of BTO is investigated, and its volume effect under the case of iso-strain is also studied. It is found that the results of excited states are closer to the experimental results with the consideration of electron-hole interaction in the framework of GW method. Considering the volume effect, we obtain that the red shift of the peaks of optical absorption occurs under the expansion of volume, and the blue shift appears when the BTO is compressed. At the same time, the polarization and the hybridization between d orbital of Ti atom and p orbital of O atom are enhanced for the case of volume expansion, however, things will be opposite under the compression of volume. Furthermore, the volume effect in the iso-strain case is less dramatic than in the iso-stress case.