Origin of Charge Density Wave in Topological Semimetals SrAl4 and EuAl4

Abstract

Topological semimetals in BaAl4-type structure show many interesting behaviors, such as charge density wave (CDW) in SrAl4 and EuAl4, but not the isostructural and isovalent BaAl4, SrGa4 and BaGa4. Here using Wannier functions based on density functional theory, we calculate the susceptibility functions with millions of k-points to reach the small q-vector and study the origin and driving force behind the CDW. Our comparative study reveals that the origin of the CDW in SrAl4 and EuAl4 is the strong electron-phonon coupling interaction for the transverse acoustic mode at small q-vector along the \{Gamma}-Z direction besides the maximum of the real part of the susceptibility function from the nested Fermi surfaces of the Dirac-like bands, which explains well the absence of CDW in the other closely related compounds in a good agreement with experiment. We also connect the different CDW behaviors in the Al compounds to the macroscopic elastic properties.

30 pages, 8 figures, 1 table

References in corpus (17)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Classification of stable three-dimensional Dirac semimetals with nontrivial topology
• Fermi surface nesting and the origin of Charge Density Waves in metals
• The space group classification of topological band insulators
• Classification of Charge Density Waves Based on Their Nature
• Chiral anomaly, Charge Density Waves, and Axion Strings from Weyl Semimetals
• Quasi-Particle Spectra, Charge-Density-Wave, Superconductivity and Electron-Phonon Coupling in 2H-NbSe2
• All Topological Bands of All Nonmagnetic Stoichiometric Materials
• Anomalous Hall resistivity and possible topological Hall effect in the EuAl${}_4$ antiferromagnet
• Charge-Density-Wave Order and Multiple Magnetic Transitions in Divalent Europium Compound EuAl${}_4$
• Band Engineering of Dirac Semimetals using Charge Density Waves
• Spin order and fluctuations in the EuAl${}_4$ and EuGa${}_4$ topological antiferromagnets: A $\mu$SR study
• Incommensurate magnetic orders and topological Hall effect in the square-net centrosymmetric EuGa${}_2$Al${}_2$ system
• Rhombic skyrmion lattice coupled with orthorhombic structural distortion in EuAl${}_4$
• Thermodynamic insights into the intricate magnetic phase diagram of EuAl${}_4$
• Chirality locking charge density waves in a chiral crystal
• Orthorhombic charge density wave on the tetragonal lattice of EuAl4

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• HTESP (High-throughput electronic structure package): a Package for the high-throughput $ab$ $initio$ calculations
• Enhanced Phonon-Phonon Interactions and Weakened Electron-Phonon Coupling in Charge-Density-Wave Topological Semimetal EuAl4 with a Possible Intermediate Electronic State
• Incommensurate Transverse Peierls Transition
• Machine-learning Guided Search for Phonon-mediated Superconductivity in Boron and Carbon Compounds
• Electron-phonon coupling in EuAl4 under hydrostatic pressure
• Tuning Incommensurate Charge Order in Ba${}_{1-x}$Sr${}_x$Al${}_4$ and Ba${}_{1-y}$Eu${}_y$Al${}_4$