Evidence for pseudo–Jahn-Teller distortions in the charge density wave phase of 1T−TiSe2
Evidence for pseudo–Jahn-Teller distortions in the charge density wave phase of 1T−TiSe2
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1T-TiSe2 电荷密度波相位中伪 Jahn-Teller 畸变的证据
DOI：
10.1103/physrevb.101.195145
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发表时间：
2020
影响因子：
3.7
通讯作者：
Chatterjee, U.
中科院分区：
文献类型：
--
作者：
Wegner, A.;Zhao, J.;Li, J.;Yang, J.;Anikin, A. A.;Karapetrov, G.;Esfarjani, K.;Louca, D.;Chatterjee, U.
利用角分辨光发射光谱（ARPES）、中子衍射和密度泛函理论（DFT）计算，重新研究了电荷密度波（CDW）不稳定性的电子和结构起源。在CDW态中存在jhn - teller （JT）类扭曲的证据来自于局部结构分析，表明Ti-Se键分裂成短键和长键。分裂的大小与普遍接受的Di Salvo模型在CDW阶段的结构扭曲不一致。从APRES数据中，我们推导出了一个非平凡的温度依赖于谱带的能量转移，但在磁导带中不存在。总的来说，这些观察结果表明，类似jt的机制很可能是CDW不稳定性的核心。
The charge density wave (CDW) instability inis revisited to investigate its electronic and structural origins using angle resolved photoemission spectroscopy (ARPES), neutron diffraction, and density functional theory (DFT) calculations. The evidence for Jahn-Teller (JT)-like distortions in the CDW state is provided from the local structure analysis that shows splitting of the Ti-Se bonds into short and long. The magnitude of the split is inconsistent with the commonly accepted Di Salvo model for the structural distortions in the CDW phase. From the APRES data, it is deduced that a nontrivial temperature-dependent energy shift of the Sevalence bands occurs, but is absent for the Ticonduction bands. Collectively, these observations suggest that a JT-like mechanism is most likely central to the CDW instability in.