布里渊区
声子
凝聚态物理
密度泛函理论
谱线
兴奋剂
半导体
拉曼光谱
极化(电化学)
微扰理论(量子力学)
电介质
材料科学
摄动(天文学)
物理
拉曼散射
正常模式
态密度
分子物理学
半导体材料
X射线拉曼散射
介电函数
宽禁带半导体
作者
Sarker Md. Sadman,Walter R. L. Lambrecht
出处
期刊:Physical review
[American Physical Society]
日期:2025-10-14
卷期号:112 (15)
被引量:1
摘要
${\mathrm{LiGa}}_{5}{\mathrm{O}}_{8}$ with a cubic spinel-type structure was recently reported to be an ultrawide-band-gap semiconductor with unintentional $p$-type conduction. While the origin of $p$-type doping is still unclear, the fundamental properties of this material are of interest. Here, we present a first-principles study of the phonons using density functional perturbation theory. The phonon band structures show no unstable modes, verifying the stability of the structure. We focus mainly on the phonons at the Brillouin zone center for which a full symmetry analysis is presented. We present the dielectric function contributions from the infrared active modes as well as the Raman spectra and their polarization dependence. The phonon density of states integrated over the Brillouin zone is also presented as this may be related to disordered Raman spectra.
科研通智能强力驱动
Strongly Powered by AbleSci AI