Electronic structure of TiS2 and its electric transport properties under high pressure
Electronic structure of TiS2 and its electric transport properties under high pressure
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TiS2的电子结构及其高压下的电输运特性
DOI：
10.1063/1.3552299
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发表时间：
2011-03-01
影响因子：
3.2
通讯作者：
Gao, Chunxiao
中科院分区：
文献类型：
--
作者：
Liu, Bao;Yang, Jie;Gao, Chunxiao
采用第一性原理计算和原位输运参数测量相结合的方法研究了TiS2的电子结构和高压下的输运性质。理论和实验结果都支持TiS2是半金属而不是半导体的结论，并在高压下保持其半金属行为。虽然在费米能级上的态密度在20 GPa以下没有明显的变化，但在15 GPa左右，输运行为发生了急剧的变化，表现为电阻率和电子浓度随压力变化曲线的斜率的变化。这种压力响应的输运性质的TiS2可能与传导的压力诱导电离的杂质水平。
The electronic structure of TiS2 and its transport properties under high pressure have been studied using first-principles calculation and in situtransport parameters measurement. Both the theoretical and experimental results support the conclusion that TiS2 is a semimetal rather than a semiconductor and maintains its semimetallic behavior under high pressure. Although there is no significant change in density of state at Fermi level up to 20 GPa, the transport behavior change drastically at around 15 GPa, manifested by the change in the slope of resistivity and electronic concentration versus pressure curves. This pressure response of transport properties of TiS2 may be associated with conduction of pressure-induced ionization of impurity levels.