强激光与粒子束2011，Vol.23Issue(7)：1959-1964,6.DOI:10.3788/HPLPB20112307.1959
极端条件下6Li2O的热力学性能与电子结构
Thermodynamic properties and electronic structures of 6Li2O under extreme condition
夏川茴 1周木 1王锋 1胡成华 1梁建华 2周晓松 2姜涛 2郑洲 2刘显坤 2周平 1史玲娜1
作者信息
- 1. 重庆交通大学理学院,重庆400074
- 2. 中国工程物理研究院核物理与化学研究所,四川绵阳621900
- 折叠
摘要
Abstract
Thermodynamic properties and electronic structure of surface heart cubic phase fcc-6LizO is studied by DFT and quasi-harmonic Debye model. Thermal expansion coefficient of 6 Li2 O reduces obviously with increased pressure under any temperature. Under low pressure (less than 40 GPa), temperature can cause distinct variety of thermal expansion. Radius of O atom de-creases rapidly with pressure, but change caused by temperature is obscure. Under lower pressure (less than 40 GPa), band gap reduces just a little with temperature. Whereas, changes caused by temperature will almost be ignored under high pressure (more than 40 GPa). With raising of pressure, transition of electrons in valence band to high level will produce increasing of band gap.关键词
6Li2O/热力学性质/热容/膨胀系数/分波电子态密度/能带Key words
6Li2O/thermodynamic property/heat capacity/thermal expansion coefficient/partial density of state/ energy band分类
数理科学引用本文复制引用
夏川茴,周木,王锋,胡成华,梁建华,周晓松,姜涛,郑洲,刘显坤,周平,史玲娜..极端条件下6Li2O的热力学性能与电子结构[J].强激光与粒子束,2011,23(7):1959-1964,6.
