ZrTe$_3$ is a prototypical quasi-one-dimensional compound undergoing a charge density wave transition via a very sharp Kohn anomaly in phonon momentum space. While Fermi surface geometry has long been considered the primary driver of the instability, a full understanding of the lattice dynamics and electron-phonon role has remained elusive. Our first principles calculations in the high-symmetry phase show that the Fermi surface is correctly reproduced only when the Hubbard interaction on the Te $5p$ orbitals is included, which in turn is essential for the appearance of a soft harmonic phonon mode at the CDW wavevector. Analyzing the mode and momentum dependence of the electron-phonon coupling, we find that its variations with phonon momentum dominate over electronic effects. These results identify unambiguously the CDW origin in ZrTe$_3$ as a cooperative effect of Fermi surface geometry and momentum-dependent electron-phonon coupling, with the latter playing the leading role. We further determine the atomic structure in the low-symmetry CDW phase, revealing a nonchiral modulation. The mechanisms revealed in our work are directly relevant to other quasi-1D systems, including trichalcogenides and compounds hosting Peierls-like chains.
Revealing Hidden Inversion Symmetry Breaking in ZrTe$_5$ via Phonon-Assisted Heterodyne Amplification
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所凝聚态物理国家实验室）；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学物理科学学院）；International Center for Quantum Materials, School of Physics, Peking University（北京大学物理学院量子材料中心）；Tsung-Dao Lee Institute, Shanghai Jiao Tong University（上海交通大学汤川研究所）；Zhangjiang Institute for Advanced Study, Shanghai Jiao Tong University（上海交通大学张江高等研究院）
Detailed Electronic Structure of the Three-Dimensional Fermi Surface and its Sensitivity to Charge Density Wave Transition in ZrTe3 Revealed by High Resolution Laser-Based Angle-Resolved Photoemission Spectroscopy
Université de Bordeaux - CNRS - CEA, CELIA（波尔多大学）；European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain（天主教鲁汶大学凝聚态物质与纳米科学研究所）；Institute of Nanoscience and Nanotechnology, National Center for Scientific Research ‘Demokritos’（德谟克利特国家科学研究中心纳米科学与技术研究所）；Ruprecht Haensel Laboratory, Deutsches Elektronen-Synchrotron DESY（德国电子同步加速器研究所卢普雷希特·亨塞尔实验室）；Institute of Experimental and Applied Physics, Kiel University（基尔大学实验与应用物理研究所）；New Technologies-Research Center, University of West Bohemia in Pilsen（西波希米亚大学新技术研究中心）
Ultrastrong Au-Te bonding drives disorder in monolayer ZrTe$_5$ on gold
Hungarian Research Network, HUN-REN Centre for Energy Research, Institute of Technical Physics and Materials Science（匈牙利研究网络，HUN-REN能源研究中心，技术物理与材料科学研究所）；MTA - HUN-REN EK Lendület “Momentum” Topology in Nanomaterials Research Group（MTA-HUN-REN EK Lendulet“动量”纳米材料拓扑研究组）；Budapest University of Technology and Economics（布达佩斯技术与经济大学）；ELTE Eötvös Loránd University（罗兰大学）
Dispersive-phonon-driven room-temperature Ni1+-Ni2+ polaron hopping in spin-charge coupled rutile niobate
Rajiv Gandhi Institute of Petroleum Technology（拉吉夫·甘地石油技术研究所）；ISIS Neutron and Muon Source, STFC, Rutherford Appleton Laboratory（ISIS中子与缪子源，STFC，卢瑟福阿普尔顿实验室）；University of Johannesburg（约翰内斯堡大学）
A Unified Description of Superconductivity: Electron Density Dynamic's Response to Phonons at the Brillouin Zone Boundary Driven Real Space Electron-Hole Pairing Characterized by CP Symmetry
认为电子密度动力学对布里渊区边界声子的响应是MgB 2超导机制的关键因素，也是导致具有CP对称性的真实空间电子-空穴配对的所有超导化合物的关键因素（Charge and Parity symmetries）电子密度差的第一性原理计算是通过减去布里渊区边界处的纵向声学声子使晶体的电子密度与完美晶体的电子密度发生扭曲。从局域极化率和声子引起的电荷离域转移的角度讨论了这种电子密度动态响应这种扭曲的根源，这种扭曲导致了实空间中具有CP对称性特征的电子空穴配对。畸变驱动的轨道杂化动力学变化。这种方法也为寻找新的超导体提供了明确和快速的指导方针。
Quantifying angular momentum of coherently driven circular phonons
Paul Scherrer Institute（保罗谢勒研究所）；ETH Zürich（苏黎世联邦理工学院）；National Cheng Kung University（国立成功大学）；Max Planck Institute for the Structure and Dynamics of Matter（马克斯·普朗克固体结构和动力学研究所）
