首页|Cu3NbTe4中高对称线上二次节点线声子

Cu3NbTe4中高对称线上二次节点线声子

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目的 明确固体材料中存在于高对称线上的二次节点线拓扑声子.方法 采用基于密度泛函理论的第一性原理计算方法得到声子谱,利用基于力常数构建的声子紧束缚哈密顿量计算材料的拓扑性质.结果 系统地研究了 Cu3NbTe4中存在的拓扑声子性质.在Cu3NbTe4声子谱的高频区发现了二次型的能带交叉.利用紧束缚哈密顿量计算了与第22声子带有关的所有节点和布里渊区R点附近的三维声子谱投影表示,这些二次节点线在布里渊区中形成了节点笼的形状.最后,计算了其在(010)平面投影的表面态和等频率表面弧.结论 证实了固体材料Cu3NbTe4中高对称线上二次节点线的存在,其清晰的表面态和等频率表面弧有助于实验上的观测.
Quadratic nodal line phonons along high-symmetry lines in Cu3NbTe4
Purposes—To clarify the quadratic nodal line topological phonons along the high-sym-metry lines in solid materials.Methods—The first-principles calculations method based on density functional theory are used to obtain the phonon spectrum,and the phonon tight-binding Hamiltonian constructed based on force constants is used to calculate the topological properties of the material.Re-sults—The topological properties in Cu3NbTe4 are systematically studied.Quadratic band crossings are found in the high-frequency region of phonon spectrum in Cu3NbTe4.The tight-binding Hamilto-nian is used to uncover all nodes associated with the 22nd phonon band and calculate the three-dimen-sional representations of the phonon spectrum near the R point in the Brillouin zone.These quadratic nodal lines form the shape of a node cage in the Brillouin zone.Finally,the surface states and iso-fre-quency surface arcs projected on the(010)plane are calculated.Conclusions—The existence of quad-ratic nodal lines on the high-symmetry line of the solid material Cu3NbTe4 is confirmed,and its clear surface states and iso-frequency surface arcs are helpful for experimental observations.

first-principles calculationsCu3NbTe4quadratic nodal line phononssurface states

杨志勇、黄可欣、郭华、郑宝兵、常少梅

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宝鸡文理学院物理与光电技术学院,陕西宝鸡 721016

第一性原理计算 Cu3NbTe4 二次节点线声子 表面态

陕西省自然科学基础研究计划资助项目宝鸡文理学院研究生创新科研项目

2022JM-001YJSCX23YB35

2024

宝鸡文理学院学报(自然科学版)
宝鸡文理学院

宝鸡文理学院学报(自然科学版)

影响因子:0.356
ISSN:1007-1261
年,卷(期):2024.44(3)